REPOSITORY ABOUT GUIDELINES CITING BLOG

10967/132 - QDB Compounds

QsarDB Repository

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

  1. 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