Canonical Smiles : C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
Inchi Key : KMPWYEUPVWOPIM-QAMTZSDWSA-N
IUPAC : (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
Pubchem ID : 90454
Smiles : C=CC1CN2CCC1CC2C(C3=CC=NC4=CC=CC=C34)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 294.17
Volume : 317.919
Density : 0.925
nHA : 3
nHD : 1
nRot : 3
nRing : 5
Max Ring : 10
nHet: 3
fChar : 0
nRig : 21
Flexibility : 0.143
Stereo Centers : 5
TPSA : 36.36
logS : -2.651
logP: 2.594
logD7.4 : 2.443
ABSORPTION
Caco-2 Permeability : -4.583
MDCK Permeability : 0.0000190566
Pgp-inhibitor : 0.924
Pgp-substrate : 0.015
HIA : 0.019
F20% : 0.291
F30% : 0.005
DISTRIBUTION
PPB : 0.74359
VD : 3.703
BBB Penetration : 0.842
Fu : 0.335425
METABOLISM
CYP 1A2 inhibitor : 0.112
CYP 1A2 substrate : 0.886
CYP 2C19 inhibitor : 0.125
CYP 2C19 substrate : 0.894
CYP 2C9 inhibitor : 0.035
CYP 2C9 substrate : 0.212
CYP 2D6 inhibitor : 0.963
CYP 2D6 substrate : 0.928
CYP 3A4 inhibitor : 0.245
CYP 3A4 substrate : 0.694
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MEDICINAL CHEMISTRY
QED : 0.883
SAscore : 4.484
Fsp : 0.421
MCE-18 : 70.37
NPscore : 0.878
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.279
H-HT : 0.848
DILI : 0.038
AMES Toxicity : 0.11
Rat Oral Acute Toxicity : 0.488
FDAMDD : 0.548
Skin Sensitization : 0.041
Carcinogencity : 0.246
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.964
Bioconcentration Factor : 0.833
IGC50 : 3.57
LC50FM : 3.953
LC50DM : 5.453
NR-AR : 0.017
NR-AR-LBD: 0.003
NR-AhR : 0.254
NR-Aromatase : 0.012
NR-ER : 0.113
NR-ER-LBD : 0.332
NR-PPAR-gamma : 0.002
SR-ARE : 0.129
SR-ATAD5 : 0.008
SR-HSE : 0.637
SR-MMP : 0.304
SR-p53 : 0.071
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 2.561
t1/2 : 0.201
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