Canonical Smiles : CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)CO)C)C)C)C(C(=O)C=C(C)C)O
Inchi Key : IHPHSDWTJJCKOC-YFECIQLZSA-N
IUPAC : (4S,5R,9R,10R,13S,14S,17S)-4-(hydroxymethyl)-17-[(2R,3S)-3-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-4,10,13,14-tetramethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 15894661
Smiles : CC(C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)CO)C)C)C)C(C(=O)C=C(C)C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 470.34
Volume : 517.825
Density : 0.908
nHA : 4
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 4
fChar : 0
nRig : 23
Flexibility : 0.261
Stereo Centers : 8
TPSA : 71.44
logS : -5.342
logP: 4.799
logD7.4 : 4.511
ABSORPTION
Caco-2 Permeability : -4.954
MDCK Permeability : 0.0000154187
Pgp-inhibitor : 0.941
Pgp-substrate : 0
HIA : 0.01
F20% : 0.006
F30% : 0.475
DISTRIBUTION
PPB : 0.970898
VD : 0.791
BBB Penetration : 0.675
Fu : 0.0298942
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.461
CYP 2C19 inhibitor : 0.101
CYP 2C19 substrate : 0.947
CYP 2C9 inhibitor : 0.188
CYP 2C9 substrate : 0.072
CYP 2D6 inhibitor : 0.024
CYP 2D6 substrate : 0.125
CYP 3A4 inhibitor : 0.664
CYP 3A4 substrate : 0.82
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MEDICINAL CHEMISTRY
QED : 0.384
SAscore : 4.956
Fsp : 0.833
MCE-18 : 82.8
NPscore : 2.725
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.228
DILI : 0.081
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.298
FDAMDD : 0.558
Skin Sensitization : 0.018
Carcinogencity : 0.37
Eye Corrosion : 0.003
Eye Irritation : 0.025
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.953
IGC50 : 4.851
LC50FM : 5.342
LC50DM : 5.246
NR-AR : 0.029
NR-AR-LBD: 0.048
NR-AhR : 0
NR-Aromatase : 0.7
NR-ER : 0.173
NR-ER-LBD : 0.751
NR-PPAR-gamma : 0.248
SR-ARE : 0.536
SR-ATAD5 : 0.017
SR-HSE : 0.234
SR-MMP : 0.846
SR-p53 : 0.121
Acute/Aquatic Toxicity Rule : 2
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 16.18
t1/2 : 0.093
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