Canonical Smiles : CC1(C(CCC2(C1CC(C3=CC(CCC32)(C)C=C)O)C)O)C
Inchi Key : HRWWBCRSPUEXDM-XTMWUNHTSA-N
IUPAC : (2R,4aR,4bS,7S,9S,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
Pubchem ID : 86289489
Smiles : CC1(C(CCC2(C1CC(C3=CC(CCC32)(C)C=C)O)C)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 304.24
Volume : 341.114
Density : 0.892
nHA : 2
nHD : 2
nRot : 1
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 17
Flexibility : 0.059
Stereo Centers : 6
TPSA : 40.46
logS : -3.77
logP: 3.489
logD7.4 : 3.741
ABSORPTION
Caco-2 Permeability : -4.634
MDCK Permeability : 0.000024077
Pgp-inhibitor : 0.195
Pgp-substrate : 0.012
HIA : 0.02
F20% : 0.494
F30% : 0.043
DISTRIBUTION
PPB : 0.812465
VD : 1.786
BBB Penetration : 0.986
Fu : 0.15867
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.246
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.77
CYP 2C9 inhibitor : 0.143
CYP 2C9 substrate : 0.231
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.143
CYP 3A4 inhibitor : 0.897
CYP 3A4 substrate : 0.332
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MEDICINAL CHEMISTRY
QED : 0.717
SAscore : 4.586
Fsp : 0.8
MCE-18 : 61.333
NPscore : 3.618
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 : 0.074
DILI : 0.012
AMES Toxicity : 0.013
Rat Oral Acute Toxicity : 0.171
FDAMDD : 0.881
Skin Sensitization : 0.027
Carcinogencity : 0.066
Eye Corrosion : 0.004
Eye Irritation : 0.198
Respiratory Toxicity : 0.962
Bioconcentration Factor : 3.078
IGC50 : 5.105
LC50FM : 6.563
LC50DM : 6.603
NR-AR : 0.01
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.229
NR-ER : 0.125
NR-ER-LBD : 0.523
NR-PPAR-gamma : 0.491
SR-ARE : 0.127
SR-ATAD5 : 0.004
SR-HSE : 0.231
SR-MMP : 0.959
SR-p53 : 0.03
Acute/Aquatic Toxicity Rule : 1
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 : 6.078
t1/2 : 0.065
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