Canonical Smiles : Cc12Ccc3C(C1Ccc2C4Coc5(Cc4Oc(=O)C5=C)C)Cc=C6C3(C(=O)C=Cc6)C
Inchi Key : Qugzoxcxhgeacs-Fipvaasqsa-N
IUPAC : (1R,5S,8R)-8-[(8S,9S,10R,13S,14S,17R)-10,13-Dimethyl-1-Oxo-4,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl]-5-Methyl-4-Methylidene-2,6-Dioxabicyclo[3.3.1]Nonan-3-One
Pubchem ID : 71718229
Smiles : C=C1C(=O)OC2CC1(C)OCC2C1CCC2C3CC=C4C=CCC(=O)C4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 436.26
Volume : 463.484
Density : 0.941
nHA : 4
nHD : 0
nRot : 1
nRing : 6
Max Ring : 17
nHet: 4
fChar : 0
nRig : 33
Flexibility : 0.03
Stereo Centers : 9
TPSA : 52.6
logS : -5.267
logP: 4.201
logD7.4 : 4.573
ABSORPTION
Caco-2 Permeability : -4.933
MDCK Permeability : 0.0000191241
Pgp-inhibitor : 0.998
Pgp-substrate : 0
HIA : 0.034
F20% : 0.011
F30% : 0.038
DISTRIBUTION
PPB : 0.956208
VD : 1.478
BBB Penetration : 0.32
Fu : 0.0317584
METABOLISM
CYP 1A2 inhibitor : 0.028
CYP 1A2 substrate : 0.706
CYP 2C19 inhibitor : 0.406
CYP 2C19 substrate : 0.956
CYP 2C9 inhibitor : 0.471
CYP 2C9 substrate : 0.174
CYP 2D6 inhibitor : 0.046
CYP 2D6 substrate : 0.533
CYP 3A4 inhibitor : 0.847
CYP 3A4 substrate : 0.919
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MEDICINAL CHEMISTRY
QED : 0.419
SAscore : 5.87
Fsp : 0.714
MCE-18 : 100.208
NPscore : 3.174
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.545
H-HT : 0.392
DILI : 0.271
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.214
FDAMDD : 0.921
Skin Sensitization : 0.218
Carcinogencity : 0.687
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.927
Bioconcentration Factor : 1.47
IGC50 : 3.933
LC50FM : 3.82
LC50DM : 4.061
NR-AR : 0.089
NR-AR-LBD: 0.891
NR-AhR : 0.002
NR-Aromatase : 0.765
NR-ER : 0.339
NR-ER-LBD : 0.939
NR-PPAR-gamma : 0.938
SR-ARE : 0.941
SR-ATAD5 : 0.636
SR-HSE : 0.669
SR-MMP : 0.903
SR-p53 : 0.964
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 19.976
t1/2 : 0.1
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