Canonical Smiles : Cc1(C2=Ccc3C4(Cc(C(C4(Cc(=O)C3(C2C=C(C1=O)O)C)C)C(C)(C(=O)Ccc(C)(C)O)O)O)C)C
Inchi Key : Pigaxyfclpqwod-Ilfsfojusa-N
IUPAC : (8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-2,6-Dihydroxy-6-Methyl-3-Oxoheptan-2-Yl]-2,16-Dihydroxy-4,4,9,13,14-Pentamethyl-8,10,12,15,16,17-Hexahydro-7H-Cyclopenta[A]Phenanthrene-3,11-Dione
Pubchem ID : 441820
Smiles : CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3C=CC4C(CC(=O)C(=O)C4(C)C)C3(C)C(=O)CC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 516.31
Volume : 541.559
Density : 0.953
nHA : 7
nHD : 3
nRot : 5
nRing : 4
Max Ring : 17
nHet: 7
fChar : 0
nRig : 24
Flexibility : 0.208
Stereo Centers : 9
TPSA : 128.97
logS : -4.256
logP: 2.235
logD7.4 : 2.274
ABSORPTION
Caco-2 Permeability : -5.219
MDCK Permeability : 0.0000207603
Pgp-inhibitor : 0.987
Pgp-substrate : 0.004
HIA : 0.617
F20% : 0.05
F30% : 0.095
DISTRIBUTION
PPB : 0.763809
VD : 0.416
BBB Penetration : 0.994
Fu : 0.197711
METABOLISM
CYP 1A2 inhibitor : 0.001
CYP 1A2 substrate : 0.731
CYP 2C19 inhibitor : 0.032
CYP 2C19 substrate : 0.862
CYP 2C9 inhibitor : 0.06
CYP 2C9 substrate : 0.369
CYP 2D6 inhibitor : 0.003
CYP 2D6 substrate : 0.108
CYP 3A4 inhibitor : 0.776
CYP 3A4 substrate : 0.617
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MEDICINAL CHEMISTRY
QED : 0.378
SAscore : 5.547
Fsp : 0.8
MCE-18 : 95.333
NPscore : 2.198
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 1
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.001
H-HT : 0.073
DILI : 0.075
AMES Toxicity : 0.05
Rat Oral Acute Toxicity : 0.379
FDAMDD : 0.142
Skin Sensitization : 0.025
Carcinogencity : 0.286
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.692
Bioconcentration Factor : 0.32
IGC50 : 2.85
LC50FM : 3.214
LC50DM : 4.397
NR-AR : 0.004
NR-AR-LBD: 0.013
NR-AhR : 0.012
NR-Aromatase : 0.827
NR-ER : 0.315
NR-ER-LBD : 0.067
NR-PPAR-gamma : 0.005
SR-ARE : 0.31
SR-ATAD5 : 0.041
SR-HSE : 0.005
SR-MMP : 0.949
SR-p53 : 0.309
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 : 1
EXCRETION
CL : 10.417
t1/2 : 0.214
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