Canonical Smiles : CC1(CCC2C(=CCC3C2(CCC(C3(C)CO)O)C)C1)C=C
Inchi Key : NFUDIHFRVVFXHZ-XUFBONQXSA-N
IUPAC : (1R,2R,4aS,4bR,7S,10aS)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
Pubchem ID : 101289822
Smiles : CC1(CCC2C(=CCC3C2(CCC(C3(C)CO)O)C)C1)C=C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 304.24
Volume : 341.114
Density : 0.892
nHA : 2
nHD : 2
nRot : 2
nRing : 3
Max Ring : 14
nHet: 2
fChar : 0
nRig : 17
Flexibility : 0.118
Stereo Centers : 6
TPSA : 40.46
logS : -3.843
logP: 3.768
logD7.4 : 3.606
ABSORPTION
Caco-2 Permeability : -4.587
MDCK Permeability : 0.0000180346
Pgp-inhibitor : 0.22
Pgp-substrate : 0
HIA : 0.008
F20% : 0.914
F30% : 0.966
DISTRIBUTION
PPB : 0.883113
VD : 1.073
BBB Penetration : 0.933
Fu : 0.0918428
METABOLISM
CYP 1A2 inhibitor : 0.04
CYP 1A2 substrate : 0.191
CYP 2C19 inhibitor : 0.028
CYP 2C19 substrate : 0.85
CYP 2C9 inhibitor : 0.097
CYP 2C9 substrate : 0.152
CYP 2D6 inhibitor : 0.034
CYP 2D6 substrate : 0.439
CYP 3A4 inhibitor : 0.788
CYP 3A4 substrate : 0.276
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MEDICINAL CHEMISTRY
QED : 0.755
SAscore : 4.652
Fsp : 0.8
MCE-18 : 58.667
NPscore : 3.696
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 : 0.003
H-HT : 0.042
DILI : 0.019
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.053
FDAMDD : 0.85
Skin Sensitization : 0.032
Carcinogencity : 0.099
Eye Corrosion : 0.003
Eye Irritation : 0.018
Respiratory Toxicity : 0.942
Bioconcentration Factor : 2.46
IGC50 : 4.211
LC50FM : 5.32
LC50DM : 5.978
NR-AR : 0.021
NR-AR-LBD: 0.01
NR-AhR : 0
NR-Aromatase : 0.483
NR-ER : 0.117
NR-ER-LBD : 0.376
NR-PPAR-gamma : 0.04
SR-ARE : 0.243
SR-ATAD5 : 0.012
SR-HSE : 0.251
SR-MMP : 0.937
SR-p53 : 0.197
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 : 10.078
t1/2 : 0.113
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