Canonical Smiles : CC(=O)OC1CC(C2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=COC(=O)C=C5)C)C=O)O
Inchi Key : BSHOWDODIUWLNU-LYKPKXNDSA-N
IUPAC : [(1R,3S,5S,8R,9S,10R,13R,14S,17R)-10-formyl-1,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Pubchem ID : 21768173
Smiles : CC(=O)OC1CC(O)C2(C=O)C3CCC4(C)C(c5ccc(=O)oc5)CCC4(O)C3CCC2(O)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 474.23
Volume : 472.609
Density : 1.003
nHA : 8
nHD : 3
nRot : 4
nRing : 5
Max Ring : 17
nHet: 8
fChar : 0
nRig : 29
Flexibility : 0.138
Stereo Centers : 9
TPSA : 134.27
logS : -3.086
logP: 0.587
logD7.4 : 0.824
ABSORPTION
Caco-2 Permeability : -5.016
MDCK Permeability : 0.0000473945
Pgp-inhibitor : 0.906
Pgp-substrate : 0.502
HIA : 0.798
F20% : 0.985
F30% : 0.767
DISTRIBUTION
PPB : 0.655192
VD : 0.583
BBB Penetration : 0.997
Fu : 0.30772
METABOLISM
CYP 1A2 inhibitor : 0.006
CYP 1A2 substrate : 0.172
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.189
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.215
CYP 2D6 inhibitor : 0.015
CYP 2D6 substrate : 0.143
CYP 3A4 inhibitor : 0.478
CYP 3A4 substrate : 0.384
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MEDICINAL CHEMISTRY
QED : 0.448
SAscore : 5.055
Fsp : 0.731
MCE-18 : 131.444
NPscore : 2.83
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.137
H-HT : 0.334
DILI : 0.06
AMES Toxicity : 0.025
Rat Oral Acute Toxicity : 0.984
FDAMDD : 0.949
Skin Sensitization : 0.056
Carcinogencity : 0.849
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.718
Bioconcentration Factor : 0.473
IGC50 : 2.759
LC50FM : 2.94
LC50DM : 5.454
NR-AR : 0.895
NR-AR-LBD: 0.977
NR-AhR : 0.005
NR-Aromatase : 0.838
NR-ER : 0.615
NR-ER-LBD : 0.274
NR-PPAR-gamma : 0.955
SR-ARE : 0.651
SR-ATAD5 : 0.813
SR-HSE : 0.523
SR-MMP : 0.969
SR-p53 : 0.95
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 4.671
t1/2 : 0.079
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