Canonical Smiles : Cc=C1Cn2C3Cc1C(C2Cc4=C3Nc5=Cc=Cc=C45)Co
Inchi Key : Vxtdugobaolmed-Cpejfplxsa-N
IUPAC : [(1S,12S,13S,14S,15Z)-15-Ethylidene-3,17-Diazapentacyclo[12.3.1.02,10.04,9.012,17]Octadeca-2(10),4,6,8-Tetraen-13-Yl]Methanol
Pubchem ID : 44584550
Smiles : CC=C1CN2C3CC1C(CO)C2Cc1c3[nH]c2ccccc12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 294.17
Volume : 311.999
Density : 0.943
nHA : 3
nHD : 2
nRot : 1
nRing : 6
Max Ring : 0
nHet: 3
fChar : 0
nRig : 23
Flexibility : 0.043
Stereo Centers : 5
TPSA : 39.26
logS : -2.122
logP: 2.989
logD7.4 : 3.409
ABSORPTION
Caco-2 Permeability : -4.653
MDCK Permeability : 0.0000142891
Pgp-inhibitor : 0.001
Pgp-substrate : 0.079
HIA : 0.007
F20% : 0.512
F30% : 0.202
DISTRIBUTION
PPB : 0.895038
VD : 2.698
BBB Penetration : 0.856
Fu : 0.0888922
METABOLISM
CYP 1A2 inhibitor : 0.352
CYP 1A2 substrate : 0.801
CYP 2C19 inhibitor : 0.086
CYP 2C19 substrate : 0.414
CYP 2C9 inhibitor : 0.049
CYP 2C9 substrate : 0.859
CYP 2D6 inhibitor : 0.671
CYP 2D6 substrate : 0.9
CYP 3A4 inhibitor : 0.303
CYP 3A4 substrate : 0.872
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MEDICINAL CHEMISTRY
QED : 0.794
SAscore : 5.134
Fsp : 0.474
MCE-18 : 87.5
NPscore : 2.152
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 : 0.008
H-HT : 0.077
DILI : 0.544
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.956
FDAMDD : 0.954
Skin Sensitization : 0.035
Carcinogencity : 0.94
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.982
Bioconcentration Factor : 0.509
IGC50 : 2.359
LC50FM : 4.98
LC50DM : 5.732
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.91
NR-Aromatase : 0.004
NR-ER : 0.132
NR-ER-LBD : 0.309
NR-PPAR-gamma : 0.006
SR-ARE : 0.069
SR-ATAD5 : 0.004
SR-HSE : 0.082
SR-MMP : 0.356
SR-p53 : 0.037
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 11.457
t1/2 : 0.228
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