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

IDNamelogBBRefDetails
Tab1_1cimetidine-1.42[1]View
Tab1_2N-(4-methyl-1,3-thiazol-2-yl)guanidine-0.04[1]View
Tab1_3icotidine-2[1]View
Tab1_42-[[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]amino]-5-(2-naphthalenylmethyl)-4(3H)-pyrimidinone-1.3[1]View
Tab1_5lupitidine-1.06[1]View
Tab1_6N-(2,6-dichlorophenyl)-2,5-dihydro-1H-imidazol-2-amine0.11[1]View
Tab1_7mepyramine0.49[1]View
Tab1_8imipramine0.83[1]View
Tab1_9ranitidine-1.23[1]View
Tab1_10tiotidine-0.82[1]View
Tab1_114-(3-Amino-1H-1,2,4-triazol-5-yl)-N,N-dimethylpyridin-2-amine-1.17[1]View
Tab1_12N-[2-[[(3-Bromo-2-pyridinyl)methyl]thio]ethyl]-N'-cyano-N''-ethylguanidine-2.15[1]View
Tab1_13N-(2-{[(3-Bromopyridin-2-yl)methyl]sulfanyl}ethyl)-3-nitro-1H-pyrrol-2-amine-0.67[1]View
Tab1_141H-Pyrrol-2-amine, 3-nitro-N-[2-[(2-pyridinylmethyl)thio]ethyl]--0.66[1]View
Tab1_153-Nitro-4-(phenylmethyl)-N-[2-[(2-pyridinylmethyl)thio]ethyl]-1H-pyrrol-2-amine-0.12[1]View
Tab1_16guanidine, N''-(4-phenyl-2-thiazolyl)--0.18[1]View
Tab1_174-(3-Aminophenyl)-2-guanidinothiazole-1.15[1]View
Tab1_18N-[3-(2-Carbamimidamido-1,3-thiazol-4-yl)phenyl]acetamide-1.57[1]View
Tab1_191-[3-(2-Carbamimidamido-1,3-thiazol-4-yl)phenyl]-2-cyano-3-methylguanidine-1.54[1]View
Tab1_20N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-3-nitro-1H-pyrrol-2-amine-1.12[1]View
Tab1_21N-[2-[[[5-[(Dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-3-nitro-4-(phenylmethyl)-1H-pyrrol-2-amine-0.73[1]View
Tab1_22N-[3-[5-[(Dimethylamino)methyl]-2-furanyl]phenyl]-3-nitro-1H-pyrrol-2-amine-0.27[1]View
Tab1_23N,N-Dimethyl-2-[3-[(3-nitro-1H-pyrrol-2-yl)amino]phenyl]-4-pyridinemethanamine-0.28[1]View
Tab1_24Acetamide, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]--0.46[1]View
Tab1_25Benzamide, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]--0.24[1]View
Tab1_261-Propanol, 3-[3-(1-piperidinylmethyl)phenoxy]--0.02[1]View
Tab1_272-Pyridinamine, N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-0.69[1]View
Tab1_28N-[3-[3-(1-Piperidinylmethyl)phenoxy]propyl]-2-thiazolamine0.44[1]View
Tab1_29zolantidine0.14[1]View
Tab1_30N-(3-{3-[(Piperidin-1-yl)methyl]phenoxy}propyl)-1,3-benzoxazol-2-amine0.22[1]View
Tab1_31butanone-0.08[1]View
Tab1_32benzene0.37[1]View
Tab1_333-methylpentane1.01[1]View
Tab1_343-methylhexane0.9[1]View
Tab1_352-propanol-0.15[1]View
Tab1_362-methylpropanol-0.17[1]View
Tab1_372-methylpentane0.97[1]View
Tab1_382,2-dimethylbutane1.04[1]View
Tab1_391,1,1-trifluoro-2-chloroethane0.08[1]View
Tab1_401,1,1-trichloroethane0.4[1]View
Tab1_41diethyl ether0[1]View
Tab1_42enflurane0.24[1]View
Tab1_43ethanol-0.16[1]View
Tab1_44fluroxene0.13[1]View
Tab1_453-Bromo-3-chloro-1,1,1-trifluoropropane0.35[1]View
Tab1_46heptane0.81[1]View
Tab1_47hexane0.8[1]View
Tab1_48isoflurane0.42[1]View
Tab1_49methane0.04[1]View
Tab1_50methylcyclopentane0.93[1]View
Tab1_51nitrogen0.03[1]View
Tab1_52pentane0.76[1]View
Tab1_53propanol-0.16[1]View
Tab1_54propanone-0.15[1]View
Tab1_55teflurane i0.27[1]View
Tab1_56toluene0.37[1]View
Tab1_57trichloroethene0.34[1]View
Tab2_1betahistine i-0.3[2]View
Tab2_22-Pyridineethanamine, N,N-dimethyl- i-0.06[2]View
Tab2_32-thiazoleethanamine i-0.42[2]View
Tab2_42-(4-phenyl-1,3-thiazol-2-yl)ethanamine i-1.3[2]View
Tab2_5Imidazo[1,2-a]pyridine-2-ethanamine i-1.4[2]View
Tab2_64-[2-(Dipropylamino)ethyl]-7-hydroxy-1,3-dihydro-2H-indol-2-one i-0.43[2]View
Tab2_7ropinirole i0.25[2]View
Tab3_1Amizepin0[1]View
Tab3_210,11-Epoxycarbamazepine-0.34[1]View
Tab3_36H-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_47-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_57-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_6Amitriptyline0.76[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. https://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.