REPOSITORY QDB RESOURCES NEWS CONTACTS

10967/199 - QDB Compounds

QsarDB Repository

Clark, D. E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 2. Prediction of blood–brain barrier penetration. J. Pharm. Sci. 1999, 88, 815–821.

70 compounds | Property logBB: The ratio of brain−blood partitioning as logBB

ID Name logBB Ref Details
Tab1_1 cimetidine -1.42 [1] View
Tab1_2 N-(4-methyl-1,3-thiazol-2-yl)guanidine -0.04 [1] View
Tab1_3 icotidine -2 [1] View
Tab1_4 2-[[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]-5-(2-naphthalenylmethyl)-4(3H)-pyrimidinone -1.3 [1] View
Tab1_5 lupitidine -1.06 [1] View
Tab1_6 N-(2,6-dichlorophenyl)-2,5-dihydro-1H-imidazol-2-amine 0.11 [1] View
Tab1_7 mepyramine 0.49 [1] View
Tab1_8 imipramine 0.83 [1] View
Tab1_9 ranitidine -1.23 [1] View
Tab1_10 tiotidine -0.82 [1] View
Tab1_11 4-(3-Amino-1H-1,2,4-triazol-5-yl)-N,N-dimethylpyridin-2-amine -1.17 [1] View
Tab1_12 N-[2-[[(3-Bromo-2-pyridinyl)methyl]thio]ethyl]-N'-cyano-N''-ethylguanidine -2.15 [1] View
Tab1_13 N-(2-{[(3-Bromopyridin-2-yl)methyl]sulfanyl}ethyl)-3-nitro-1H-pyrrol-2-amine -0.67 [1] View
Tab1_14 1H-Pyrrol-2-amine, 3-nitro-N-[2-[(2-pyridinylmethyl)thio]ethyl]- -0.66 [1] View
Tab1_15 3-Nitro-4-(phenylmethyl)-N-[2-[(2-pyridinylmethyl)thio]ethyl]-1H-pyrrol-2-amine -0.12 [1] View
Tab1_16 guanidine, N''-(4-phenyl-2-thiazolyl)- -0.18 [1] View
Tab1_17 4-(3-Aminophenyl)-2-guanidinothiazole -1.15 [1] View
Tab1_18 N-[3-(2-Carbamimidamido-1,3-thiazol-4-yl)phenyl]acetamide -1.57 [1] View
Tab1_19 1-[3-(2-Carbamimidamido-1,3-thiazol-4-yl)phenyl]-2-cyano-3-methylguanidine -1.54 [1] View
Tab1_20 N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-3-nitro-1H-pyrrol-2-amine -1.12 [1] View
Tab1_21 N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-3-nitro-4-(phenylmethyl)-1H-pyrrol-2-amine -0.73 [1] View
Tab1_22 N-[3-[5-[(Dimethylamino)methyl]-2-furanyl]phenyl]-3-nitro-1H-pyrrol-2-amine -0.27 [1] View
Tab1_23 N,N-Dimethyl-2-[3-[(3-nitro-1H-pyrrol-2-yl)amino]phenyl]-4-pyridinemethanamine -0.28 [1] View
Tab1_24 Acetamide, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- -0.46 [1] View
Tab1_25 Benzamide, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- -0.24 [1] View
Tab1_26 1-Propanol, 3-[3-(1-piperidinylmethyl)phenoxy]- -0.02 [1] View
Tab1_27 2-Pyridinamine, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]- 0.69 [1] View
Tab1_28 N-[3-[3-(1-Piperidinylmethyl)phenoxy]propyl]-2-thiazolamine 0.44 [1] View
Tab1_29 zolantidine 0.14 [1] View
Tab1_30 N-(3-{3-[(Piperidin-1-yl)methyl]phenoxy}propyl)-1,3-benzoxazol-2-amine 0.22 [1] View
Tab1_31 butanone -0.08 [1] View
Tab1_32 benzene 0.37 [1] View
Tab1_33 3-methylpentane 1.01 [1] View
Tab1_34 3-methylhexane 0.9 [1] View
Tab1_35 2-propanol -0.15 [1] View
Tab1_36 2-methylpropanol -0.17 [1] View
Tab1_37 2-methylpentane 0.97 [1] View
Tab1_38 2,2-dimethylbutane 1.04 [1] View
Tab1_39 1,1,1-trifluoro-2-chloroethane 0.08 [1] View
Tab1_40 1,1,1-trichloroethane 0.4 [1] View
Tab1_41 diethyl ether 0 [1] View
Tab1_42 enflurane 0.24 [1] View
Tab1_43 ethanol -0.16 [1] View
Tab1_44 fluroxene 0.13 [1] View
Tab1_45 3-Bromo-3-chloro-1,1,1-trifluoropropane 0.35 [1] View
Tab1_46 heptane 0.81 [1] View
Tab1_47 hexane 0.8 [1] View
Tab1_48 isoflurane 0.42 [1] View
Tab1_49 methane 0.04 [1] View
Tab1_50 methylcyclopentane 0.93 [1] View
Tab1_51 nitrogen 0.03 [1] View
Tab1_52 pentane 0.76 [1] View
Tab1_53 propanol -0.16 [1] View
Tab1_54 propanone -0.15 [1] View
Tab1_55 teflurane i 0.27 [1] View
Tab1_56 toluene 0.37 [1] View
Tab1_57 trichloroethene 0.34 [1] View
Tab2_1 betahistine i -0.3 [2] View
Tab2_2 2-Pyridineethanamine, N,N-dimethyl- i -0.06 [2] View
Tab2_3 2-thiazoleethanamine i -0.42 [2] View
Tab2_4 2-(4-phenyl-1,3-thiazol-2-yl)ethanamine i -1.3 [2] View
Tab2_5 Imidazo[1,2-a]pyridine-2-ethanamine i -1.4 [2] View
Tab2_6 4-[2-(Dipropylamino)ethyl]-7-hydroxy-1,3-dihydro-2H-indol-2-one i -0.43 [2] View
Tab2_7 ropinirole i 0.25 [2] View
Tab3_1 Amizepin 0 [1] View
Tab3_2 10,11-Epoxycarbamazepine -0.34 [1] View
Tab3_3 6H-imidazo[1,5-a][1,4]benzodiazepin-6-one, 7-chloro-4,5-dihydro-5-methyl-3-[5-(1-methylethyl)-1,2,4-oxadiazol-3-yl]- -0.3 [1] View
Tab3_4 7-Chloro-4,5-dihydro-3-[5-(1-hydroxy-1-methylethyl)-1,2,4-oxadiazol-3-yl]-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one -1.34 [1] View
Tab3_5 7-Chloro-3-[5-(1,2-dihydroxy-1-methylethyl)-1,2,4-oxadiazol-3-yl]-4,5-dihydro-5-methyl-6H-imidazo[1,5-a][1,4]benzodiazepin-6-one -1.82 [1] View
Tab3_6 Amitriptyline 0.76 [1] View

Bibliography

  1. Lombardo, F.; Blake, J. F.; Curatolo, W. J. Computation of Brain−Blood Partitioning of Organic Solutes via Free Energy Calculations. J. Med. Chem. 1996, 39, 4750–4755. http://dx.doi.org/10.1021/jm960163r

  2. Abraham, M.; Chadha, H.; Mitchell, R. Hydrogen-bonding. Part 36. Determination of blood brain distribution using octanol-water partition coefficients. Drug Des. Discovery 1995, 13, 123—131.