Canonical Smiles : CC1=C(C=C2C(=C1C=C)CCC3C2(CCC(C3(C)C)O)C)O
Inchi Key : KNSRUHGNXCWGHF-GGPKGHCWSA-N
IUPAC : (2R,4aR,10aS)-8-ethenyl-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
Pubchem ID : 155764
Smiles : CC1=C(C=C2C(=C1C=C)CCC3C2(CCC(C3(C)C)O)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 300.21
Volume : 335.841
Density : 0.894
nHA : 2
nHD : 2
nRot : 1
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 3
TPSA : 40.46
logS : -4.116
logP: 4.513
logD7.4 : 3.964
ABSORPTION
Caco-2 Permeability : -4.75
MDCK Permeability : 0.0000220604
Pgp-inhibitor : 0.813
Pgp-substrate : 0.011
HIA : 0.004
F20% : 0.808
F30% : 0.618
DISTRIBUTION
PPB : 0.940669
VD : 2.187
BBB Penetration : 0.593
Fu : 0.0401306
METABOLISM
CYP 1A2 inhibitor : 0.181
CYP 1A2 substrate : 0.568
CYP 2C19 inhibitor : 0.115
CYP 2C19 substrate : 0.866
CYP 2C9 inhibitor : 0.151
CYP 2C9 substrate : 0.925
CYP 2D6 inhibitor : 0.131
CYP 2D6 substrate : 0.887
CYP 3A4 inhibitor : 0.158
CYP 3A4 substrate : 0.388
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MEDICINAL CHEMISTRY
QED : 0.809
SAscore : 4.003
Fsp : 0.6
MCE-18 : 77
NPscore : 2.885
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 : 0.034
H-HT : 0.118
DILI : 0.032
AMES Toxicity : 0.041
Rat Oral Acute Toxicity : 0.27
FDAMDD : 0.94
Skin Sensitization : 0.824
Carcinogencity : 0.036
Eye Corrosion : 0.008
Eye Irritation : 0.892
Respiratory Toxicity : 0.938
Bioconcentration Factor : 2.483
IGC50 : 5.227
LC50FM : 5.938
LC50DM : 6.21
NR-AR : 0.03
NR-AR-LBD: 0.021
NR-AhR : 0.03
NR-Aromatase : 0.902
NR-ER : 0.729
NR-ER-LBD : 0.902
NR-PPAR-gamma : 0.946
SR-ARE : 0.596
SR-ATAD5 : 0.01
SR-HSE : 0.847
SR-MMP : 0.963
SR-p53 : 0.822
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 15.158
t1/2 : 0.132
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