Canonical Smiles : COC1=C(C=C(C=C1)C2CC3(C=C(C(=O)C2C3O)OC)CC=C)OC
Inchi Key : MDBRPWOYUFAZSN-SOUCHZLYSA-N
IUPAC : (1R,5R,7R,8S)-7-(3,4-dimethoxyphenyl)-8-hydroxy-3-methoxy-5-prop-2-enylbicyclo[3.2.1]oct-3-en-2-one
Pubchem ID : 102586046
Smiles : COC1=C(C=C(C=C1)C2CC3(C=C(C(=O)C2C3O)OC)CC=C)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 344.16
Volume : 356.939
Density : 0.964
nHA : 5
nHD : 1
nRot : 6
nRing : 3
Max Ring : 7
nHet: 5
fChar : 0
nRig : 17
Flexibility : 0.353
Stereo Centers : 4
TPSA : 64.99
logS : -3.54
logP: 2.215
logD7.4 : 2.197
ABSORPTION
Caco-2 Permeability : -4.549
MDCK Permeability : 0.0000161777
Pgp-inhibitor : 0.766
Pgp-substrate : 0
HIA : 0.029
F20% : 0.02
F30% : 0.593
DISTRIBUTION
PPB : 0.882954
VD : 0.946
BBB Penetration : 0.502
Fu : 0.0861345
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.939
CYP 2C19 inhibitor : 0.133
CYP 2C19 substrate : 0.902
CYP 2C9 inhibitor : 0.12
CYP 2C9 substrate : 0.626
CYP 2D6 inhibitor : 0.211
CYP 2D6 substrate : 0.87
CYP 3A4 inhibitor : 0.941
CYP 3A4 substrate : 0.801
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MEDICINAL CHEMISTRY
QED : 0.804
SAscore : 4.803
Fsp : 0.45
MCE-18 : 66.897
NPscore : 1.275
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 : 0.048
H-HT : 0.396
DILI : 0.036
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.512
FDAMDD : 0.79
Skin Sensitization : 0.053
Carcinogencity : 0.841
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.876
Bioconcentration Factor : 1.173
IGC50 : 3.243
LC50FM : 4.238
LC50DM : 6.059
NR-AR : 0.045
NR-AR-LBD: 0.089
NR-AhR : 0.209
NR-Aromatase : 0.225
NR-ER : 0.098
NR-ER-LBD : 0.023
NR-PPAR-gamma : 0.003
SR-ARE : 0.187
SR-ATAD5 : 0.454
SR-HSE : 0.132
SR-MMP : 0.233
SR-p53 : 0.372
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 9.32
t1/2 : 0.267
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