Aptula, A.O.; Jeliazkova, N.G.; Schultz, T.W.; Cronin, M.T.D. The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?. QSAR Comb. Sci. 2005, 24, 3, 385–396.

250 compounds | Property MOA: Mode of action

ID	Name	MOA	Details
1	4-hydroxyphenylacetic acid	Polar narcotic	View
2	3-hydroxybenzyl alcohol	Polar narcotic	View
3	4-carboxylphenol	Polar narcotic	View
4	3-hydroxy-4-methoxybenzyl alcohol	Polar narcotic	View
5	4-hydroxy-3-methoxybenzylamine HCl	Polar narcotic	View
6	4-hydroxyphenethyl alcohol	Polar narcotic	View
7	3-carboxylphenol	Polar narcotic	View
8	4-hydroxybenzamide	Polar narcotic	View
9	4-hydroxy-3-methoxybenzyl alcohol	Polar narcotic	View
10	2,6-dimethoxyphenol	Polar narcotic	View
11	2,4,6-tris(dimethylaminomethyl)phenol	Polar narcotic	View
12	Salicylic acid	Polar narcotic	View
13	2-methoxyphenol	Polar narcotic	View
14	5-methylresorcinol	Polar narcotic	View
15	4-methylcyanophenol	Polar narcotic	View
16	3-hydroxyacetophenone	Polar narcotic	View
17	2-ethoxyphenol	Polar narcotic	View
18	4-acetylphenol	Polar narcotic	View
19	3-ethoxy-4-methoxyphenol	Polar narcotic	View
20	2-methylphenol	Polar narcotic	View
21	2-hydroxybenzamide	Polar narcotic	View
22	Phenol	Polar narcotic	View
23	4-methylphenol	Polar narcotic	View
24	4-hydroxy-3-methoxyphenethyl alcohol	Polar narcotic	View
25	3-acetamidophenol	Polar narcotic	View
26	3-hydroxy-4-methoxybenzaldehyde	Polar narcotic	View
27	4-hydroxy-3-methoxyacetophenone	Polar narcotic	View
28	3,5-dimethoxyphenol	Polar narcotic	View
29	2-hydroxyethylsalicylate	Polar narcotic	View
30	3-methylphenol	Polar narcotic	View
31	Methyl-3-hydroxybenzoate	Polar narcotic	View
32	3-methoxy-4-hydroxybenzaldehyde	Polar narcotic	View
33	4-hydroxy-3-methoxybenzonitrile	Polar narcotic	View
34	3-ethoxy-4-hydroxybenzaldehyde	Polar narcotic	View
35	4-fluorophenol	Polar narcotic	View
36	2-cyanophenol	Polar narcotic	View
37	5-fluoro-2-hydroxyacetophenone	Polar narcotic	View
38	2,4-dimethylphenol	Polar narcotic	View
39	2-hydroxyacetophenone	Polar narcotic	View
40	2,5-dimethylphenol	Polar narcotic	View
41	Methyl-4-hydroxybenzoate	Polar narcotic	View
42	3,5-dimethylphenol	Polar narcotic	View
43	4'-hydroxypropiophenone	Polar narcotic	View
44	2,3-dimethylphenol	Polar narcotic	View
45	3,4-dimethylphenol	Polar narcotic	View
46	2-ethylphenol	Polar narcotic	View
47	Syringaldehyde	Polar narcotic	View
48	Salicylhydrazide	Polar narcotic	View
49	2-chlorophenol	Polar narcotic	View
50	4-hydroxy-2-methylacetophenone	Polar narcotic	View
51	4-ethylphenol	Polar narcotic	View
52	3-ethylphenol	Polar narcotic	View
53	Salicylaldoxime	Polar narcotic	View
54	2,3,6-trimethylphenol	Polar narcotic	View
55	2,4,6-trimethylphenol	Polar narcotic	View
56	2-hydroxy-5-methylacetophenone	Polar narcotic	View
57	2-bromophenol	Polar narcotic	View
58	5-bromo-2-hydroxybenzylalcohol	Polar narcotic	View
59	2,3,5-trimethylphenol	Polar narcotic	View
60	3-methoxysalicylaldehyde	Polar narcotic	View
61	Salicylhydroxamic acid	Polar narcotic	View
62	2-chloro-5-methylphenol	Polar narcotic	View
63	4-allyl-2-methoxyphenol	Polar narcotic	View
64	2-hydroxybenzaldehyde	Polar narcotic	View
65	2,6-difluorophenol	Polar narcotic	View
66	Ethyl-3-hydroxybenzoate	Polar narcotic	View
67	4-cyanophenol	Polar narcotic	View
68	4-propyloxyphenol	Polar narcotic	View
69	4-chlorophenol	Polar narcotic	View
70	Ethyl-4-hydroxybenzoate	Polar narcotic	View
71	5-methyl-2-nitrophenol	Polar narcotic	View
72	2-bromo-4-methylphenol	Polar narcotic	View
73	2,4-difluorophenol	Polar narcotic	View
74	3-isopropylphenol	Polar narcotic	View
75	5-bromovanillin	Polar narcotic	View
76	α,α,α-trifluoro-4-cresol	Polar narcotic	View
77	Methyl-4-methoxysalicylate	Polar narcotic	View
78	4-bromophenol	Polar narcotic	View
79	2-chloro-4,5-dimethylphenol	Polar narcotic	View
80	4-butoxyphenol	Polar narcotic	View
81	4-chloro-2-methylphenol	Polar narcotic	View
82	3-tert-butylphenol	Polar narcotic	View
83	2,6-dichlorophenol	Polar narcotic	View
84	2-methoxy-4-propenylphenol	Polar narcotic	View
85	3-chloro-5-methoxyphenol	Polar narcotic	View
86	4-chloro-3-methylphenol	Polar narcotic	View
87	2-isopropylphenol	Polar narcotic	View
88	2,6-dichloro-4-fluorophenol	Polar narcotic	View
89	4-iodophenol	Polar narcotic	View
90	2,2'-biphenol	Polar narcotic	View
91	4-tert-butylphenol	Polar narcotic	View
92	3,4,5-trimethylphenol	Polar narcotic	View
93	2,2',4,4'-tetrahydroxybenzophenone	Polar narcotic	View
94	4-sec-butylphenol	Polar narcotic	View
95	3-hydroxydiphenylamine	Polar narcotic	View
96	4-hydroxybenzophenone	Polar narcotic	View
97	2,4-dichlorophenol	Polar narcotic	View
98	2,4,6-tribromoresorcinol	Polar narcotic	View
99	Benzyl-4-hydroxyphenyl ketone	Polar narcotic	View
100	4-chloro-3-ethylphenol	Polar narcotic	View
101	2-phenylphenol	Polar narcotic	View
102	2,5-dichlorophenol	Polar narcotic	View
103	3-chloro-4-fluorophenol	Polar narcotic	View
104	3-bromophenol	Polar narcotic	View
105	6-tert-butyl-2,4-dimethylphenol	Polar narcotic	View
106	4-chloro-3,5-dimethylphenol	Polar narcotic	View
107	2-hydroxybenzophenone	Polar narcotic	View
108	4-tert-pentylphenol	Polar narcotic	View
109	4-bromo-3,5-dimethylphenol	Polar narcotic	View
110	4-bromo-6-chloro-2-cresol	Polar narcotic	View
111	4-cyclopentylphenol	Polar narcotic	View
112	2-tert-butylphenol	Polar narcotic	View
113	2-tert-butyl-4-methylphenol	Polar narcotic	View
114	2-hydroxydiphenylmethane	Polar narcotic	View
115	Butyl-4-hydroxybenzoate	Polar narcotic	View
116	3-phenylphenol	Polar narcotic	View
117	n-pentyloxyphenol	Polar narcotic	View
118	2,4-dibromophenol	Polar narcotic	View
119	2,4,6-trichlorophenol	Polar narcotic	View
120	2-hydroxy-4-methoxybenzophenone	Polar narcotic	View
121	Isoamyl-4-hydroxybenzoate	Polar narcotic	View
122	3,5-dichlorosalicylaldehyde	Polar narcotic	View
123	4-cyclohexylphenol	Polar narcotic	View
124	3,5-dichlorophenol	Polar narcotic	View
125	3,5-di-tert-butylphenol	Polar narcotic	View
126	3,5-dibromosalicylaldehyde	Polar narcotic	View
127	3,4-dichlorophenol	Polar narcotic	View
128	4-bromo-2,6-dichlorophenol	Polar narcotic	View
129	2,6-di-tert-butyl-4-methylphenol	Polar narcotic	View
130	4-chloro-2-isopropyl-5-methylphenol	Polar narcotic	View
131	2,4,6-tribromophenol	Polar narcotic	View
132	4-heptyloxyphenol	Polar narcotic	View
133	4-tert-octylphenol	Polar narcotic	View
134	4-(4-bromophenyl)phenol	Polar narcotic	View
135	3,5-diiododsalicylaldehyde	Polar narcotic	View
136	2,3,5-trichlorophenol	Polar narcotic	View
137	4-nonylphenol	Polar narcotic	View
138	Nonyl-4-hydroxybenzoate	Polar narcotic	View
139	2,4,6-trinitrophenol	Respiratory uncoupler	View
140	3,4-dinitrophenol	Respiratory uncoupler	View
141	2,6-dinitrophenol	Respiratory uncoupler	View
142	2,6-dichloro-4-nitrophenol	Respiratory uncoupler	View
143	2,5-dinitrophenol	Respiratory uncoupler	View
144	2,4-dinitrophenol	Respiratory uncoupler	View
145	2,6-dinitro-4-cresol	Respiratory uncoupler	View
146	4-bromo-2-fluoro-6-nitrophenol	Respiratory uncoupler	View
147	Pentafluorophenol	Respiratory uncoupler	View
148	4,6-dinitro-2-methylphenol	Respiratory uncoupler	View
149	2,4-dichloro-6-nitrophenol	Respiratory uncoupler	View
150	Pentachlorophenol	Respiratory uncoupler	View
151	2,3,5,6-tetrachlorophenol	Respiratory uncoupler	View
152	Pentabromophenol	Respiratory uncoupler	View
153	2,3,4,5-tetrachlorophenol	Respiratory uncoupler	View
154	4-acetamidophenol	Pro-electrophile	View
155	3-aminophenol	Pro-electrophile	View
156	4-aminophenol	Pro-electrophile	View
157	3-methylcatechol	Pro-electrophile	View
158	2-amino-4-tert-butylphenol	Pro-electrophile	View
159	4-methylcatechol	Pro-electrophile	View
160	1,2,4-trihydroxybenzene	Pro-electrophile	View
161	Hydroquinone	Pro-electrophile	View
162	Catechol	Pro-electrophile	View
163	2-amino-4-chlorophenol	Pro-electrophile	View
164	1,2,3-trihydroxybenzene	Pro-electrophile	View
165	2-aminophenol	Pro-electrophile	View
166	4-chlorocatechol	Pro-electrophile	View
167	Chlorohydroquinone	Pro-electrophile	View
168	4-amino-2-cresol	Pro-electrophile	View
169	2,3-dimethylhydroquinone	Pro-electrophile	View
170	4-amino-2,3-dimethylphenol	Pro-electrophile	View
171	Bromohydroquinone	Pro-electrophile	View
172	Tetrachlorocatechol	Pro-electrophile	View
173	Phenylhydroquinone	Pro-electrophile	View
174	3,5-di-tert-butylcatechol	Pro-electrophile	View
175	Methoxyhydroquinone	Pro-electrophile	View
176	3-hydroxy-4-nitrobenzaldehyde	Soft electrophile	View
177	5-hydroxy-2-nitrobenzaldehyde	Soft electrophile	View
178	2-amino-4-nitrophenol	Soft electrophile	View
179	4-methyl-2-nitrophenol	Soft electrophile	View
180	4-hydroxy-3-nitrobenzaldehyde	Soft electrophile	View
181	4-nitrosophenol	Soft electrophile	View
182	2-nitroresorcinol	Soft electrophile	View
183	4-methyl-3-nitrophenol	Soft electrophile	View
184	2-chloromethyl-4-nitrophenol	Soft electrophile	View
185	2-bromo-2'-hydroxy-5'-nitroacetanilide	Soft electrophile	View
186	4-amino-2-nitrophenol	Soft electrophile	View
187	2-fluoro-4-nitrophenol	Soft electrophile	View
188	5-fluoro-2-nitrophenol	Soft electrophile	View
189	4-nitrocatechol	Soft electrophile	View
190	2-amino-4-chloro-5-nitrophenol	Soft electrophile	View
191	4-fluoro-2-nitrophenol	Soft electrophile	View
192	4-nitrophenol	Soft electrophile	View
193	2-chloro-4-nitrophenol	Soft electrophile	View
194	4-chloro-6-nitro-3-cresol	Soft electrophile	View
195	3-methyl-4-nitrophenol	Soft electrophile	View
196	4-bromo-2-nitrophenol	Soft electrophile	View
197	4-chloro-2-nitrophenol	Soft electrophile	View
198	Tetrabromocatechol	Pro-redox cycler	View
199	Tetramethylhydroquinone	Pro-redox cycler	View
200	Tetrachlorohydroquinone	Pro-redox cycler	View
201	1,3,5-trihydroxybenzene	Polar narcotic	View
202	2-hydroxybenzylalcohol	Polar narcotic	View
203	Resorcinol	Polar narcotic	View
204	4-(4-hydroxyphenyl)-2-butanone	Polar narcotic	View
205	3-methoxyphenol	Polar narcotic	View
206	Ethyl-4-hydroxy-3-methoxyphenyl acetate	Polar narcotic	View
207	4-methoxyphenol	Polar narcotic	View
208	3-cyanophenol	Polar narcotic	View
209	4-ethoxyphenol	Polar narcotic	View
210	4-hydroxypropiophenone	Polar narcotic	View
211	3-hydroxybenzaldehyde	Polar narcotic	View
212	4-chlororesorcinol	Polar narcotic	View
213	2-fluorophenol	Polar narcotic	View
214	4-hydroxybenzaldehyde	Polar narcotic	View
215	2-allylphenol	Polar narcotic	View
216	3-fluorophenol	Polar narcotic	View
217	4-isopropylphenol	Polar narcotic	View
218	2-hydroxy-4-methoxyacetophenone	Polar narcotic	View
219	3-methyl-2-nitrophenol	Polar narcotic	View
220	4-propylphenol	Polar narcotic	View
221	2-hydroxy-4,5-dimethylacetophenone	Polar narcotic	View
222	2-methyl-3-nitrophenol	Polar narcotic	View
223	3-chlorophenol	Polar narcotic	View
224	4,6-dichlororesorcinol	Polar narcotic	View
225	4-benzyloxyphenol	Polar narcotic	View
226	3-iodophenol	Polar narcotic	View
227	4-bromo-2,6-dimethylphenol	Polar narcotic	View
228	2,3-dichlorophenol	Polar narcotic	View
229	5-pentylresorcinol	Polar narcotic	View
230	4-phenylphenol	Polar narcotic	View
231	Benzyl-4-hydroxybenzoate	Polar narcotic	View
232	4-hexyloxyphenol	Polar narcotic	View
233	4-hexylresorcinol	Polar narcotic	View
234	2,4,5-trichlorophenol	Polar narcotic	View
235	2-ethylhexyl-4'-hydroxybenzoate	Polar narcotic	View
236	2,3-dinitrophenol	Respiratory uncoupler	View
237	2,3,5,6-tetrafluorophenol	Respiratory uncoupler	View
238	2,6-diiodo-4-nitrophenol	Respiratory uncoupler	View
239	3,4,5,6-tetrabromo-2-cresol	Respiratory uncoupler	View
240	2,4-diaminophenol	Pro-electrophile	View
241	5-amino-2-methoxyphenol	Pro-electrophile	View
242	6-amino-2,4-dimethylphenol	Pro-electrophile	View
243	Trimethylhydroquinone	Pro-electrophile	View
244	Methylhydroquinone	Pro-electrophile	View
245	3-nitrophenol	Soft electrophile	View
246	2-nitrophenol	Soft electrophile	View
247	3-fluoro-4-nitrophenol	Soft electrophile	View
248	2,6-dibromo-4-nitrophenol	Soft electrophile	View
249	4-nitro-3-(trifluoromethyl)-phenol	Soft electrophile	View
250	Tetrafluorohydroquinone	Pro-redox cycler	View

Bibliography

Aptula, A. O.; Jeliazkova, N. G.; Schultz, T. W.; Cronin, M. T. D. The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?. QSAR Comb. Sci. 2005, 24, 385–396. http://dx.doi.org/10.1002/qsar.200430909
Aptula, A. O.; Netzeva, T. I.; Valkova, I. V.; Cronin, M. T. D.; Schultz, T. W.; Kühne, R.; Schüürmann, G. Multivariate Discrimination between Modes of Toxic Action of Phenols. Quant. Struct.-Act. Relat. 2002, 21, 12–22. http://dx.doi.org/10.1002/1521-3838(200205)21:1<12::AID-QSAR12>3.0.CO;2-M
Schultz, T. W.; Sinks, G. D.; Cronin, M. T. D. Identification of Mechanisms of Toxic Action of Phenols to Tetrahymena pyriformis from Molecular Descriptors. In Quantitative Structure-Activity Relationships in Environmental Sciences; Chen, F.; Schüürmann, G., Eds.; SETAC Press; 1997.

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10967/83 - QDB Compounds

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Aptula, A.O.; Jeliazkova, N.G.; Schultz, T.W.; Cronin, M.T.D. The Better Predictive Model: High q2 for the Training Set or Low Root Mean Square Error of Prediction for the Test Set?. QSAR Comb. Sci. 2005, 24, 3, 385–396.

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