Canonical Smiles : CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C
Inchi Key : MUMGGOZAMZWBJJ-DYKIIFRCSA-N
IUPAC : (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Pubchem ID : 6013
Smiles : CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.21
Volume : 315.262
Density : 0.914
nHA : 2
nHD : 1
nRot : 0
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 6
TPSA : 37.3
logS : -4.516
logP: 3.042
logD7.4 : 3.47
ABSORPTION
Caco-2 Permeability : -4.829
MDCK Permeability : 0.0000229557
Pgp-inhibitor : 0.981
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.011
F30% : 0.636
DISTRIBUTION
PPB : 0.94198
VD : 0.805
BBB Penetration : 0.219
Fu : 0.0375895
METABOLISM
CYP 1A2 inhibitor : 0.067
CYP 1A2 substrate : 0.654
CYP 2C19 inhibitor : 0.131
CYP 2C19 substrate : 0.932
CYP 2C9 inhibitor : 0.254
CYP 2C9 substrate : 0.756
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.88
CYP 3A4 inhibitor : 0.052
CYP 3A4 substrate : 0.554
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MEDICINAL CHEMISTRY
QED : 0.734
SAscore : 3.903
Fsp : 0.842
MCE-18 : 67.2
NPscore : 2.515
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.057
H-HT : 0.548
DILI : 0.069
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.043
FDAMDD : 0.891
Skin Sensitization : 0.102
Carcinogencity : 0.31
Eye Corrosion : 0.003
Eye Irritation : 0.012
Respiratory Toxicity : 0.868
Bioconcentration Factor : 1.046
IGC50 : 3.186
LC50FM : 3.419
LC50DM : 4.258
NR-AR : 0.788
NR-AR-LBD: 0.615
NR-AhR : 0
NR-Aromatase : 0.085
NR-ER : 0.245
NR-ER-LBD : 0.826
NR-PPAR-gamma : 0.157
SR-ARE : 0.26
SR-ATAD5 : 0.017
SR-HSE : 0.081
SR-MMP : 0.634
SR-p53 : 0.058
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 3
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 19.778
t1/2 : 0.39
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