Canonical Smiles : CC(C)C(=C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O
Inchi Key : CYPKCRFYMBXYBU-UHFFFAOYSA-N
IUPAC : 17-(3,4-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Pubchem ID : 13870422
Smiles : C=C(C(C)C)C(O)C(O)C(C)C1CCC2C3CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 462.33
Volume : 497.296
Density : 0.93
nHA : 5
nHD : 4
nRot : 5
nRing : 4
Max Ring : 17
nHet: 5
fChar : 0
nRig : 22
Flexibility : 0.227
Stereo Centers : 12
TPSA : 97.99
logS : -4.192
logP: 3.057
logD7.4 : 3.551
ABSORPTION
Caco-2 Permeability : -4.847
MDCK Permeability : 0.0000386399
Pgp-inhibitor : 0.001
Pgp-substrate : 0.033
HIA : 0.186
F20% : 0.047
F30% : 0.044
DISTRIBUTION
PPB : 0.868427
VD : 1.654
BBB Penetration : 0.72
Fu : 0.0539721
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.459
CYP 2C19 inhibitor : 0.005
CYP 2C19 substrate : 0.7
CYP 2C9 inhibitor : 0.04
CYP 2C9 substrate : 0.421
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.482
CYP 3A4 inhibitor : 0.025
CYP 3A4 substrate : 0.245
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MEDICINAL CHEMISTRY
QED : 0.467
SAscore : 5.107
Fsp : 0.893
MCE-18 : 80.717
NPscore : 2.555
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.023
H-HT : 0.304
DILI : 0.176
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.688
FDAMDD : 0.413
Skin Sensitization : 0.02
Carcinogencity : 0.022
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.75
Bioconcentration Factor : 1.371
IGC50 : 4.334
LC50FM : 4.117
LC50DM : 6.172
NR-AR : 0.03
NR-AR-LBD: 0.004
NR-AhR : 0
NR-Aromatase : 0.003
NR-ER : 0.501
NR-ER-LBD : 0.727
NR-PPAR-gamma : 0.007
SR-ARE : 0.043
SR-ATAD5 : 0.02
SR-HSE : 0.116
SR-MMP : 0.892
SR-p53 : 0.007
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 13.523
t1/2 : 0.075
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