Canonical Smiles : Cc1=C2C(=O)C3=C(Cc2(C(Cc1)O)C)Oc=C3C
Inchi Key : Pfixjscftavwbw-Uhfffaoysa-N
IUPAC : 8-Hydroxy-3,5,8A-Trimethyl-6,7,8,9-Tetrahydrobenzo[F][1]Benzofuran-4-One
Pubchem ID : 5316208
Smiles : CC1=C2C(=O)c3c(C)coc3CC2(C)C(O)CC1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 246.13
Volume : 258.152
Density : 0.953
nHA : 3
nHD : 1
nRot : 0
nRing : 3
Max Ring : 13
nHet: 3
fChar : 0
nRig : 16
Flexibility : 0
Stereo Centers : 2
TPSA : 50.44
logS : -3.976
logP: 2.435
logD7.4 : 2.871
ABSORPTION
Caco-2 Permeability : -4.778
MDCK Permeability : 0.0000214617
Pgp-inhibitor : 0.165
Pgp-substrate : 0.263
HIA : 0.028
F20% : 0.012
F30% : 0.011
DISTRIBUTION
PPB : 0.937855
VD : 2.469
BBB Penetration : 0.082
Fu : 0.0357338
METABOLISM
CYP 1A2 inhibitor : 0.827
CYP 1A2 substrate : 0.682
CYP 2C19 inhibitor : 0.343
CYP 2C19 substrate : 0.602
CYP 2C9 inhibitor : 0.331
CYP 2C9 substrate : 0.313
CYP 2D6 inhibitor : 0.745
CYP 2D6 substrate : 0.606
CYP 3A4 inhibitor : 0.133
CYP 3A4 substrate : 0.314
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MEDICINAL CHEMISTRY
QED : 0.765
SAscore : 4.176
Fsp : 0.533
MCE-18 : 65.261
NPscore : 2.899
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.024
H-HT : 0.304
DILI : 0.297
AMES Toxicity : 0.107
Rat Oral Acute Toxicity : 0.637
FDAMDD : 0.408
Skin Sensitization : 0.122
Carcinogencity : 0.903
Eye Corrosion : 0.003
Eye Irritation : 0.017
Respiratory Toxicity : 0.971
Bioconcentration Factor : 0.981
IGC50 : 3.749
LC50FM : 3.932
LC50DM : 4.28
NR-AR : 0.041
NR-AR-LBD: 0.015
NR-AhR : 0.427
NR-Aromatase : 0.773
NR-ER : 0.153
NR-ER-LBD : 0.033
NR-PPAR-gamma : 0.133
SR-ARE : 0.254
SR-ATAD5 : 0.02
SR-HSE : 0.022
SR-MMP : 0.319
SR-p53 : 0.843
Acute/Aquatic Toxicity Rule : 4
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 13.428
t1/2 : 0.346
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