Canonical Smiles : CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O
Inchi Key : IJRBORPEVKCEQD-JMQWOFAPSA-N
IUPAC : (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Pubchem ID : 12312690
Smiles : CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 494.32
Volume : 514.877
Density : 0.96
nHA : 7
nHD : 6
nRot : 5
nRing : 4
Max Ring : 17
nHet: 7
fChar : 0
nRig : 21
Flexibility : 0.238
Stereo Centers : 10
TPSA : 138.45
logS : -2.923
logP: 1.899
logD7.4 : 1.033
ABSORPTION
Caco-2 Permeability : -4.918
MDCK Permeability : 0.0000116061
Pgp-inhibitor : 0.014
Pgp-substrate : 0.092
HIA : 0.724
F20% : 0.28
F30% : 0.026
DISTRIBUTION
PPB : 0.787133
VD : 1.089
BBB Penetration : 0.976
Fu : 0.143379
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.148
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.818
CYP 2C9 inhibitor : 0.024
CYP 2C9 substrate : 0.349
CYP 2D6 inhibitor : 0
CYP 2D6 substrate : 0.104
CYP 3A4 inhibitor : 0.034
CYP 3A4 substrate : 0.547
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MEDICINAL CHEMISTRY
QED : 0.322
SAscore : 5.516
Fsp : 0.893
MCE-18 : 91.019
NPscore : 3.1
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 : 0.025
H-HT : 0.285
DILI : 0.038
AMES Toxicity : 0.092
Rat Oral Acute Toxicity : 0.774
FDAMDD : 0.547
Skin Sensitization : 0.029
Carcinogencity : 0.037
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.719
Bioconcentration Factor : 0.372
IGC50 : 1.786
LC50FM : 2.322
LC50DM : 5.085
NR-AR : 0.788
NR-AR-LBD: 0.034
NR-AhR : 0.009
NR-Aromatase : 0.639
NR-ER : 0.124
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.063
SR-ARE : 0.125
SR-ATAD5 : 0.009
SR-HSE : 0.048
SR-MMP : 0.779
SR-p53 : 0.02
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 : 2.585
t1/2 : 0.183
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