Canonical Smiles : CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C)O
Inchi Key : CYQFCXCEBYINGO-IAGOWNOFSA-N
IUPAC : (6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol
Pubchem ID : 16078
Smiles : CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 314.22
Volume : 353.137
Density : 0.89
nHA : 2
nHD : 1
nRot : 4
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 16
Flexibility : 0.25
Stereo Centers : 2
TPSA : 29.46
logS : -2.006
logP: 7.228
logD7.4 : 4.954
ABSORPTION
Caco-2 Permeability : -4.807
MDCK Permeability : 0.0000141029
Pgp-inhibitor : 0.992
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.997
F30% : 0.991
DISTRIBUTION
PPB : 0.998736
VD : 8.804
BBB Penetration : 0.261
Fu : 0.0174261
METABOLISM
CYP 1A2 inhibitor : 0.231
CYP 1A2 substrate : 0.9
CYP 2C19 inhibitor : 0.844
CYP 2C19 substrate : 0.896
CYP 2C9 inhibitor : 0.482
CYP 2C9 substrate : 0.965
CYP 2D6 inhibitor : 0.587
CYP 2D6 substrate : 0.174
CYP 3A4 inhibitor : 0.456
CYP 3A4 substrate : 0.725
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MEDICINAL CHEMISTRY
QED : 0.567
SAscore : 3.439
Fsp : 0.619
MCE-18 : 62.588
NPscore : 2.306
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.035
H-HT : 0.921
DILI : 0.33
AMES Toxicity : 0.023
Rat Oral Acute Toxicity : 0.451
FDAMDD : 0.919
Skin Sensitization : 0.101
Carcinogencity : 0.071
Eye Corrosion : 0.003
Eye Irritation : 0.021
Respiratory Toxicity : 0.915
Bioconcentration Factor : 2.951
IGC50 : 5.073
LC50FM : 6.489
LC50DM : 6.732
NR-AR : 0.008
NR-AR-LBD: 0.004
NR-AhR : 0.125
NR-Aromatase : 0.75
NR-ER : 0.188
NR-ER-LBD : 0.754
NR-PPAR-gamma : 0.461
SR-ARE : 0.292
SR-ATAD5 : 0.004
SR-HSE : 0.376
SR-MMP : 0.967
SR-p53 : 0.113
Acute/Aquatic Toxicity Rule : 0
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 : 3.088
t1/2 : 0.065
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