Canonical Smiles : CC(CCC(C)C(=C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
Inchi Key : IBAFJAONJZIYIT-ZRUUVFCLSA-N
IUPAC : (3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Pubchem ID : 13833114
Smiles : CC(CCC(C)C(=C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 398.35
Volume : 462.136
Density : 0.862
nHA : 1
nHD : 1
nRot : 5
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 9
TPSA : 20.23
logS : -6.876
logP: 7.01
logD7.4 : 5.811
ABSORPTION
Caco-2 Permeability : -4.73
MDCK Permeability : 0.00000905915
Pgp-inhibitor : 0.605
Pgp-substrate : 0
HIA : 0.005
F20% : 0.197
F30% : 0.042
DISTRIBUTION
PPB : 0.988373
VD : 2.452
BBB Penetration : 0.874
Fu : 0.0186025
METABOLISM
CYP 1A2 inhibitor : 0.09
CYP 1A2 substrate : 0.568
CYP 2C19 inhibitor : 0.073
CYP 2C19 substrate : 0.944
CYP 2C9 inhibitor : 0.144
CYP 2C9 substrate : 0.373
CYP 2D6 inhibitor : 0.018
CYP 2D6 substrate : 0.88
CYP 3A4 inhibitor : 0.289
CYP 3A4 substrate : 0.628
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MEDICINAL CHEMISTRY
QED : 0.474
SAscore : 4.483
Fsp : 0.857
MCE-18 : 69.577
NPscore : 2.946
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.031
H-HT : 0.221
DILI : 0.153
AMES Toxicity : 0.029
Rat Oral Acute Toxicity : 0.029
FDAMDD : 0.822
Skin Sensitization : 0.085
Carcinogencity : 0.109
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.62
Bioconcentration Factor : 3.14
IGC50 : 4.752
LC50FM : 4.82
LC50DM : 6.373
NR-AR : 0.009
NR-AR-LBD: 0.006
NR-AhR : 0
NR-Aromatase : 0.052
NR-ER : 0.284
NR-ER-LBD : 0.917
NR-PPAR-gamma : 0.02
SR-ARE : 0.243
SR-ATAD5 : 0.004
SR-HSE : 0.054
SR-MMP : 0.909
SR-p53 : 0.062
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 : 0
EXCRETION
CL : 16.576
t1/2 : 0.015
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