Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 10, 2091–2100.

328 compounds | Property logBB: Blood-brain distribution

ID	Name	logBB	Details
96	Propargyl alcohol	-0.23	View
97	Acrylonitrile	-0.40	View
98	1-(3-Fluoropropyl)-2-nitroimidazole i	-0.24	View
99	1-(8-Fluorooctyl)-2-nitroimidazole i	-0.17	View
100	16alpha-Fluoroestradiol	-0.30	View
101	1-Hexyl-4-(4-iodophenyl)piperazine	1.01	View
102	1-Hydroxymidazolam	-0.07	View
103	1-(4-Iodophenyl)-4-(1-methylpropyl)piperazine i	1.38	View
104	4-Fluoroantipyrine i	-0.05	View
105	4-Hydroxymidazolam	-0.03	View
106	4-Iodo-alpha,alpha'-dipiperidino-m-xylene	0.98	View
107	4-Iodoantipyrine	-0.10	View
108	4-Iodo-N1,N3-bis(1-methylpropyl)-1,3-benzenediamine i	0.64	View
109	5-Butyl-5-ethyl barbituric acid	0.19	View
110	5-Heptyl-5-ethyl barbituric acid	0.02	View
111	5-Hexyl-5-ethyl barbituric acid	0.36	View
112	5-Methyl-5-ethyl barbituric acid	-0.22	View
113	5-Octyl-5-ethyl barbituric acid	0.24	View
114	5-Pentyl-5-ethyl barbituric acid	0.09	View
115	5-Propyl-5-ethyl barbituric acid	0.09	View
116	9-Hydroxyrisperidone	-0.67	View
117	AFE i	0.55	View
118	YH 1885 free base i	0.67	View
119	Alaptide i	-0.26	View
120	Alovudine	-0.59	View
121	alpha-(4-Pyridyl-1-oxide)-N-tert-butylnitrone	-0.38	View
122	Alprazolam	0.04	View
123	Alprazolam	-0.04	View
124	Aminopyrine	0.00	View
125	Amobarbital i	0.04	View
126	Antipyrine	-0.10	View
127	Antipyrine	-0.22	View
128	Atenolol	-0.70	View
129	Barbital i	-0.14	View
130	Beloxepin i	0.82	View
131	BESP i	-0.43	View
132	Betahistine i	-0.30	View
133	Biperiden	0.85	View
134	Bisphenol A	-0.12	View
135	BMSP i	-0.55	View
136	BPSP i	-0.01	View
137	Bretazenil i	-0.09	View
138	BSP i	0.07	View
139	Butyl 4-aminobenzoate	0.42	View
140	Caffeine i	-0.06	View
141	Caffeine i	0.12	View
142	Carbamazepine	0.00	View
143	Carmustine i	-0.52	View
144	Carteolol	-0.40	View
145	Chlorpromazine	1.06	View
146	Chlorpromazine	1.06	View
147	Chlorpromazine	1.06	View
148	Clobazam	0.35	View
149	Clonidine i	0.11	View
150	Cocaine	0.60	View
151	Codeine	-0.22	View
152	Cotinine	-0.32	View
153	Cotinine	-0.38	View
154	Daidzein	-0.15	View
155	Desipramine	1.00	View
156	Didesipramine i	1.06	View
157	Desmethylclobazam	0.36	View
158	Desmethyldiazepam i	0.50	View
159	Desmonomethylpromazine i	0.59	View
160	Diazepam	0.03	View
161	Diazepam	0.52	View
162	Didanosine i	-1.30	View
163	Diphenhydramine	1.26	View
164	Domperidone	-0.93	View
165	Doxylamine	0.64	View
166	Ethenzamide i	-0.05	View
167	Ethyl 4-aminobenzoate	0.27	View
168	Fentanyl	0.60	View
169	Fentanyl	0.56	View
170	FFMZ i	-0.09	View
171	Flumazenil	-0.29	View
172	Flunitrazepam	0.06	View
173	Fluoroethylflumazenil	-0.14	View
174	Fluoromisonidazole i	-0.01	View
175	Fluoxetine	0.36	View
176	Glycyrrhetinic acid	-1.40	View
177	HEPP i	0.04	View
178	Hexobarbital	0.10	View
179	Hexobarbital	0.05	View
180	Hydroxyzine	0.39	View
181	I-1 i	-0.25	View
182	I-4 i	1.13	View
183	Ibuprofen i	-0.18	View
184	Imipramine i	0.83	View
185	Indinavir	-0.74	View
186	Indomethacin	-1.26	View
187	Indomethacin	-1.26	View
188	Lamotrigine	0.48	View
189	Lidocaine	0.34	View
190	Lorazepam	0.47	View
191	Lorazepam	0.41	View
192	Lupitidine i	-1.06	View
193	Mannitol	-1.60	View
194	Mefloquine i	0.63	View
195	Methamphetamine	0.90	View
196	Methohexital	-0.06	View
197	Mianserin	0.99	View
198	Midazolam	0.36	View
199	Midazolam	0.52	View
200	Midazolam	0.40	View
201	Miloxacin	-0.92	View
202	Mirtazapine	0.53	View
203	Fluoromisonidazole i	-0.01	View
204	Morphine	-0.65	View
205	MSP i	0.46	View
206	Nalidixic acid	-0.66	View
207	Nevirapine	0.00	View
208	Nicotine	0.24	View
209	Northioridazine	0.75	View
210	Olanzapine	0.78	View
211	Org13011 i	0.16	View
212	Org30526 i	0.39	View
213	Org32104 i	0.52	View
214	Org34167 i	0.00	View
215	Asenapine i	1.03	View
216	Oxazepam	0.61	View
217	Oxazepam	0.55	View
218	Paracetamol i	-0.34	View
219	Paraxanthine	0.06	View
220	Pentazocine i	0.45	View
221	Pentazocine i	0.64	View
222	Pentobarbital i	0.12	View
223	Pentobarbital i	0.16	View
224	Pentylenetetrazole	-0.03	View
225	Antipyrine i	-0.10	View
226	Phencyclidine	0.44	View
227	Phenylbutazone	-0.52	View
228	Phenyl-N-tert-butylnitrone	0.05	View
229	Phenytoin	-0.04	View
230	Phenytoin	-0.16	View
231	Physostigmine	0.08	View
232	Pindolol	-0.15	View
233	Pindolol	-0.12	View
234	PK-11195	0.48	View
235	p-Phenylbenzoic acid	-1.26	View
236	Procaine	0.05	View
237	Promazine	1.23	View
238	Promazine	0.67	View
239	Propofol	0.48	View
240	Propofol	0.91	View
241	Propranolol	0.64	View
242	Propyl-4-aminobenzoate	0.55	View
243	Pyrene	0.23	View
244	Pyrilamine i	0.50	View
245	Quinidine i	0.10	View
246	R-Etodolac	-1.51	View
247	Risperidone	-0.02	View
248	Rolipram	0.61	View
249	Ropinirole i	0.25	View
250	S-2-Fluoroethylisothiourea	-0.27	View
251	Salbutamol i	-1.30	View
252	Salicylic acid i	-1.10	View
253	Salicylic acid i	-1.22	View
254	Saquinavir i	-1.03	View
255	S-Etodolac	-1.34	View
256	SKB15 i	-0.67	View
257	SKB16 i	-0.66	View
258	SKB17 i	-0.12	View
259	SKB19 i	-0.18	View
260	SKB2 i	-0.04	View
261	SKB20 i	-1.15	View
262	SKB22 i	-1.57	View
263	SKB23 i	-1.54	View
264	SKB24 i	-1.12	View
265	SKB25 i	-0.73	View
266	SKB26 i	-0.27	View
267	SKB29 i	-0.28	View
268	SKB30 i	-0.46	View
269	SKB31 i	-0.24	View
270	SKB34 i	-0.02	View
271	SKB36 i	0.69	View
272	SKB37 i	0.44	View
273	SKB42 i	0.22	View
274	SKF 89124	-0.43	View
275	S-Methylisothiourea	-0.60	View
276	Spiperone	0.26	View
277	Stavudine	-0.48	View
278	Sulforidazine	0.18	View
279	Terbinafine	0.09	View
280	Tertbutylchlorambucil i	1.00	View
281	3,7-Dimethylxanthine	-0.30	View
282	1,3-Dimethylxanthine	-0.35	View
283	Thiopental i	-0.15	View
284	Thiopental i	-0.14	View
285	Thioperamide	-0.16	View
286	Thioridazine	0.24	View
287	Thioridazine	0.46	View
288	Thioridazine	0.15	View
289	Tibolone	0.40	View
290	Tiotidine i	-0.82	View
291	Toliprolol	0.47	View
292	Toliprolol	0.09	View
293	Triazolam i	0.57	View
294	Trifluoperazine	1.44	View
295	Triptanol i	0.89	View
296	Valproic acid	-1.15	View
297	Verapamil	-0.70	View
298	Verapamil	-0.24	View
299	Water	-0.04	View
300	Y-G 15 i	-0.06	View
301	Y-G 16 i	-0.42	View
302	Zidovudine i	-0.72	View
303	Zolantidine i	0.14	View
304	Nordazepam	0.50	View
305	BBCPD10 i	-1.17	View
306	BBCPD12 i	-0.67	View
307	BBCPD13 i	-0.66	View
308	BBCPD14 i	-0.12	View
309	BBCPD15 i	-0.18	View
310	BBCPD57 i	-1.15	View
311	BBCPD16 i	-1.57	View
312	BBCPD58 i	-1.54	View
313	BBCPD17 i	-1.12	View
314	BBCPD60 i	-0.73	View
315	BBCPD18 i	-0.27	View
316	BBCPD19 i	-0.28	View
317	BBCPD20 i	-0.46	View
318	BBCPD21 i	-0.24	View
319	BBCPD22 i	-0.02	View
320	BBCPD23 i	0.69	View
321	BBCPD24 i	0.44	View
322	BBCPD26 i	0.22	View
323	ICI17148 i	-0.04	View
324	SB222200 i	0.30	View
325	CBZ-EPO i	-0.34	View
326	L-663,581 i	-0.30	View
327	M1L-663,581 i	-1.34	View
328	M2L-663,581 i	-1.82	View
1	Argon	0.03	View
2	Krypton	-0.16	View
3	Neon	0.20	View
4	Radon	-0.12	View
5	Xenon	0.15	View
6	Nitrogen molecule i	0.03	View
7	Nitrous Oxide	0.03	View
8	Methane	0.03	View
9	Pentane	0.63	View
10	Hexane	0.68	View
11	Heptane	0.44	View
12	Octane	0.69	View
13	Nonane	0.52	View
14	Decane	0.67	View
15	2-Methylpentane i	0.97	View
16	2-Methylheptane i	0.86	View
17	2-Methyloctane i	0.98	View
18	2-Methylnonane i	1.05	View
19	3-Methylpentane	1.01	View
20	3-Methylhexane	0.90	View
21	2,2-Dimethylbutane	1.04	View
22	Cyclopropane	0.11	View
23	Methylcyclopentane	0.93	View
24	Cyclohexane	1.11	View
25	Methylcyclohexane	0.96	View
26	1,2-Dimethylcyclohexane	1.07	View
27	t-Butylcyclohexane	0.61	View
28	1,2,4-Trimethylcyclohexane	1.02	View
29	Dichloromethane	-0.34	View
30	Chloroform	0.15	View
31	1,1-Dichloroethane	-0.28	View
32	1,2-Dichloroethane	-0.14	View
33	1,1,1-Trichloroethane	0.29	View
34	1,1,2-Trichloroethane	-0.10	View
35	1,1,1,2-Tetrachloroethane	0.33	View
36	1-Chloro-2,2,2-trifluoroethane	0.12	View
37	1-Bromopropane	0.27	View
38	2-Bromopropane	0.56	View
39	Teflurane	0.27	View
40	Halothane	0.14	View
41	Sulphur Hexafluoride	0.39	View
42	Ethene i	0.31	View
43	trans-1,2-Dichloroethene	0.04	View
44	cis-1,2-Dichloroethene	-0.13	View
45	Tetrachloroethylene	0.37	View
46	Propene	-0.06	View
47	1-Octene	0.74	View
48	1-Nonene	0.86	View
49	1-Decene	0.96	View
50	1,3-Butadiene	-0.17	View
51	Trichloroethene	0.11	View
52	1-Chloro-2,2-difluoroethylene	-0.02	View
53	Carbon Disulfide	0.60	View
54	Methanol	0.02	View
55	Ethanol	-0.12	View
56	1-Propanol	-0.08	View
57	1-Butanol	-0.02	View
58	1-Pentanol	0.20	View
59	2-Propanol i	-0.11	View
60	2-Methyl-1-propanol i	-0.14	View
61	3-Methyl-1-butanol i	0.04	View
62	t-Butanol	0.11	View
63	2-Methylbutan-2-ol i	0.07	View
64	Diethyl ether	-0.01	View
65	Ethyl t-butyl ether	0.22	View
66	Methyl t-butyl ether	0.36	View
67	tertiary-Amyl methyl ether	0.17	View
68	Methoxyflurane	0.12	View
69	Isoflurane	0.19	View
70	Enflurane	0.14	View
71	Sevoflurane	0.30	View
72	Ethylene Oxide	0.01	View
73	Fluroxene	0.14	View
74	Divinyl ether i	0.13	View
75	Acetone	-0.17	View
76	2-Butanone i	-0.17	View
77	2-Pentanone	-0.01	View
78	Methyl acetate	-0.13	View
79	Ethyl acetate	0.00	View
80	Propyl acetate	0.12	View
81	Butyl acetate	0.28	View
82	Pentyl acetate	0.40	View
83	Isopropyl acetate	0.40	View
84	Isobutyl acetate	0.45	View
85	Isopentyl acetate	0.55	View
86	Benzene	0.20	View
87	Toluene	0.27	View
88	o-Xylene	0.41	View
89	m-Xylene	0.22	View
90	p-Xylene	0.38	View
91	Ethylbenzene	0.26	View
92	Styrene	0.45	View
93	t-Butylbenzene	0.43	View
94	1,2,4-Trimethylbenzene i	0.16	View
95	4-Chlorobenzotrifluoride	0.17	View

Bibliography

Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 2091–2100. http://dx.doi.org/10.1002/jps.20595

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Abraham, M. H.; Ibrahim, A.; Zhao, Y.; Acree, W. E. A data base for partition of volatile organic compounds and drugs from blood/plasma/serum to brain, and an LFER analysis of the data. J. Pharm. Sci. 2006, 95, 10, 2091–2100.

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