Canonical Smiles : CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)CO)C)OC1=O
Inchi Key : YTFCPUQQLYHDRF-UHFFFAOYSA-N
IUPAC : 7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
Pubchem ID : 72797281
Smiles : Cc1c(O)oc2c1C(=O)C1CCC3C(C)(CO)CCCC3(C)C1C2
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.2
Volume : 347.502
Density : 0.956
nHA : 4
nHD : 2
nRot : 1
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 21
Flexibility : 0.048
Stereo Centers : 5
TPSA : 70.67
logS : -4.511
logP: 3.321
logD7.4 : 3.429
ABSORPTION
Caco-2 Permeability : -4.692
MDCK Permeability : 0.0000205036
Pgp-inhibitor : 0.093
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.002
F30% : 0.029
DISTRIBUTION
PPB : 0.977232
VD : 1.495
BBB Penetration : 0.193
Fu : 0.0343343
METABOLISM
CYP 1A2 inhibitor : 0.247
CYP 1A2 substrate : 0.774
CYP 2C19 inhibitor : 0.04
CYP 2C19 substrate : 0.791
CYP 2C9 inhibitor : 0.265
CYP 2C9 substrate : 0.243
CYP 2D6 inhibitor : 0.043
CYP 2D6 substrate : 0.588
CYP 3A4 inhibitor : 0.289
CYP 3A4 substrate : 0.306
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MEDICINAL CHEMISTRY
QED : 0.819
SAscore : 4.622
Fsp : 0.75
MCE-18 : 94.343
NPscore : 2.381
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.427
DILI : 0.611
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.753
FDAMDD : 0.366
Skin Sensitization : 0.241
Carcinogencity : 0.195
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.975
Bioconcentration Factor : 0.824
IGC50 : 4.512
LC50FM : 5.343
LC50DM : 5.162
NR-AR : 0.021
NR-AR-LBD: 0.008
NR-AhR : 0.015
NR-Aromatase : 0.889
NR-ER : 0.084
NR-ER-LBD : 0.062
NR-PPAR-gamma : 0.076
SR-ARE : 0.627
SR-ATAD5 : 0.009
SR-HSE : 0.182
SR-MMP : 0.873
SR-p53 : 0.493
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 16.066
t1/2 : 0.171
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