Canonical Smiles : CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C
Inchi Key : BPJPBLZKOVIJQD-YYFGTHFASA-N
IUPAC : (6R)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid
Pubchem ID : 20055988
Smiles : CC(CC(=O)CC(C)C1CC(=O)C2(C)C3C(=O)CC4C(C)(C)C(O)CCC4(C)C3C(=O)C(O)C12C)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 532.3
Volume : 550.35
Density : 0.967
nHA : 8
nHD : 3
nRot : 6
nRing : 4
Max Ring : 17
nHet: 8
fChar : 0
nRig : 25
Flexibility : 0.24
Stereo Centers : 11
TPSA : 146.04
logS : -3.263
logP: 2.072
logD7.4 : 0.668
ABSORPTION
Caco-2 Permeability : -5.359
MDCK Permeability : 0.0000378452
Pgp-inhibitor : 0.067
Pgp-substrate : 0.236
HIA : 0.071
F20% : 0.002
F30% : 0.011
DISTRIBUTION
PPB : 0.503186
VD : 0.372
BBB Penetration : 0.767
Fu : 0.418245
METABOLISM
CYP 1A2 inhibitor : 0
CYP 1A2 substrate : 0.123
CYP 2C19 inhibitor : 0.003
CYP 2C19 substrate : 0.812
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.808
CYP 2D6 inhibitor : 0.001
CYP 2D6 substrate : 0.167
CYP 3A4 inhibitor : 0.008
CYP 3A4 substrate : 0.101
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MEDICINAL CHEMISTRY
QED : 0.473
SAscore : 5.348
Fsp : 0.833
MCE-18 : 92.836
NPscore : 2.69
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.002
H-HT : 0.219
DILI : 0.665
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.982
FDAMDD : 0.242
Skin Sensitization : 0.023
Carcinogencity : 0.016
Eye Corrosion : 0.004
Eye Irritation : 0.019
Respiratory Toxicity : 0.893
Bioconcentration Factor : 0.114
IGC50 : 3.527
LC50FM : 4.177
LC50DM : 5.606
NR-AR : 0.004
NR-AR-LBD: 0.013
NR-AhR : 0.068
NR-Aromatase : 0.019
NR-ER : 0.038
NR-ER-LBD : 0.371
NR-PPAR-gamma : 0.45
SR-ARE : 0.051
SR-ATAD5 : 0.052
SR-HSE : 0.005
SR-MMP : 0.855
SR-p53 : 0.037
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 : 1
EXCRETION
CL : 8.568
t1/2 : 0.359
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