Canonical Smiles : CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O
Inchi Key : LJOQGZACKSYWCH-WZBLMQSHSA-N
IUPAC : (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Pubchem ID : 121515
Smiles : CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 326.2
Volume : 346.642
Density : 0.941
nHA : 4
nHD : 1
nRot : 4
nRing : 5
Max Ring : 10
nHet: 4
fChar : 0
nRig : 20
Flexibility : 0.2
Stereo Centers : 5
TPSA : 45.59
logS : -2.963
logP: 3.038
logD7.4 : 2.771
ABSORPTION
Caco-2 Permeability : -4.611
MDCK Permeability : 0.0000149244
Pgp-inhibitor : 0.75
Pgp-substrate : 0.975
HIA : 0.007
F20% : 0.847
F30% : 0.012
DISTRIBUTION
PPB : 0.644369
VD : 3.453
BBB Penetration : 0.851
Fu : 0.289428
METABOLISM
CYP 1A2 inhibitor : 0.12
CYP 1A2 substrate : 0.944
CYP 2C19 inhibitor : 0.191
CYP 2C19 substrate : 0.945
CYP 2C9 inhibitor : 0.041
CYP 2C9 substrate : 0.461
CYP 2D6 inhibitor : 0.971
CYP 2D6 substrate : 0.935
CYP 3A4 inhibitor : 0.118
CYP 3A4 substrate : 0.73
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MEDICINAL CHEMISTRY
QED : 0.935
SAscore : 4.374
Fsp : 0.55
MCE-18 : 72.484
NPscore : 0.603
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.81
H-HT : 0.93
DILI : 0.314
AMES Toxicity : 0.236
Rat Oral Acute Toxicity : 0.545
FDAMDD : 0.366
Skin Sensitization : 0.077
Carcinogencity : 0.175
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.973
Bioconcentration Factor : 1.432
IGC50 : 3.957
LC50FM : 4.422
LC50DM : 6.02
NR-AR : 0.053
NR-AR-LBD: 0.003
NR-AhR : 0.224
NR-Aromatase : 0.023
NR-ER : 0.151
NR-ER-LBD : 0.362
NR-PPAR-gamma : 0.002
SR-ARE : 0.104
SR-ATAD5 : 0.007
SR-HSE : 0.104
SR-MMP : 0.257
SR-p53 : 0.249
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 : 1
EXCRETION
CL : 8.033
t1/2 : 0.243
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