Canonical Smiles : COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
Inchi Key : LOUPRKONTZGTKE-FEBSWUBLSA-N
IUPAC : (S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
Pubchem ID : 10448938
Smiles : COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 324.18
Volume : 344.006
Density : 0.942
nHA : 4
nHD : 1
nRot : 4
nRing : 5
Max Ring : 10
nHet: 4
fChar : 0
nRig : 21
Flexibility : 0.19
Stereo Centers : 5
TPSA : 45.59
logS : -2.751
logP: 2.719
logD7.4 : 2.446
ABSORPTION
Caco-2 Permeability : -4.61
MDCK Permeability : 0.0000161733
Pgp-inhibitor : 0.965
Pgp-substrate : 0.164
HIA : 0.027
F20% : 0.007
F30% : 0.003
DISTRIBUTION
PPB : 0.812537
VD : 2.704
BBB Penetration : 0.868
Fu : 0.184919
METABOLISM
CYP 1A2 inhibitor : 0.103
CYP 1A2 substrate : 0.953
CYP 2C19 inhibitor : 0.182
CYP 2C19 substrate : 0.935
CYP 2C9 inhibitor : 0.042
CYP 2C9 substrate : 0.364
CYP 2D6 inhibitor : 0.97
CYP 2D6 substrate : 0.942
CYP 3A4 inhibitor : 0.28
CYP 3A4 substrate : 0.742
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MEDICINAL CHEMISTRY
QED : 0.878
SAscore : 4.516
Fsp : 0.45
MCE-18 : 73.138
NPscore : 0.831
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.683
H-HT : 0.9
DILI : 0.057
AMES Toxicity : 0.158
Rat Oral Acute Toxicity : 0.323
FDAMDD : 0.529
Skin Sensitization : 0.052
Carcinogencity : 0.226
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.941
Bioconcentration Factor : 1.169
IGC50 : 3.912
LC50FM : 4.26
LC50DM : 6.003
NR-AR : 0.025
NR-AR-LBD: 0.004
NR-AhR : 0.53
NR-Aromatase : 0.014
NR-ER : 0.121
NR-ER-LBD : 0.332
NR-PPAR-gamma : 0.002
SR-ARE : 0.207
SR-ATAD5 : 0.01
SR-HSE : 0.231
SR-MMP : 0.251
SR-p53 : 0.178
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 : 3.316
t1/2 : 0.22
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