Canonical Smiles : CC12CCC(C(C1CCC(=C)C2CCC3=CCOC3=O)(C)CO)O
Inchi Key : GVRNTWSGBWPJGS-YSDSKTICSA-N
IUPAC : 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Pubchem ID : 11624161
Smiles : C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CCc1ccoc1O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 334.21
Volume : 356.058
Density : 0.939
nHA : 4
nHD : 3
nRot : 4
nRing : 3
Max Ring : 10
nHet: 4
fChar : 0
nRig : 17
Flexibility : 0.235
Stereo Centers : 5
TPSA : 73.83
logS : -3.888
logP: 2.61
logD7.4 : 2.886
ABSORPTION
Caco-2 Permeability : -5.087
MDCK Permeability : 0.00000809805
Pgp-inhibitor : 0.001
Pgp-substrate : 0.005
HIA : 0.018
F20% : 0.035
F30% : 0.023
DISTRIBUTION
PPB : 0.932058
VD : 1.471
BBB Penetration : 0.446
Fu : 0.0453253
METABOLISM
CYP 1A2 inhibitor : 0.059
CYP 1A2 substrate : 0.154
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.123
CYP 2C9 inhibitor : 0.281
CYP 2C9 substrate : 0.185
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.843
CYP 3A4 inhibitor : 0.04
CYP 3A4 substrate : 0.21
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MEDICINAL CHEMISTRY
QED : 0.735
SAscore : 4.442
Fsp : 0.7
MCE-18 : 74.118
NPscore : 2.514
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 : 0.009
H-HT : 0.158
DILI : 0.026
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.49
FDAMDD : 0.888
Skin Sensitization : 0.096
Carcinogencity : 0.101
Eye Corrosion : 0.003
Eye Irritation : 0.019
Respiratory Toxicity : 0.936
Bioconcentration Factor : 0.982
IGC50 : 4.439
LC50FM : 5.602
LC50DM : 5.567
NR-AR : 0.211
NR-AR-LBD: 0.019
NR-AhR : 0.001
NR-Aromatase : 0.09
NR-ER : 0.126
NR-ER-LBD : 0.019
NR-PPAR-gamma : 0.061
SR-ARE : 0.154
SR-ATAD5 : 0.009
SR-HSE : 0.147
SR-MMP : 0.683
SR-p53 : 0.022
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 15.61
t1/2 : 0.422
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