Canonical Smiles : Cc12Ccc3C4Ccccc4Ccc3C1Ccc2=O
Inchi Key : Wyrcrdcgmygwkp-Uhfffaoysa-N
IUPAC : 13-Methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-Tetradecahydro-1H-Cyclopenta[A]Phenanthren-17-One
Pubchem ID : 4226429
Smiles : CC12CCC3C4CCCCC4CCC3C1CCC2=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 260.21
Volume : 291.812
Density : 0.892
nHA : 1
nHD : 0
nRot : 0
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 6
TPSA : 17.07
logS : -6.044
logP: 4.72
logD7.4 : 4.336
ABSORPTION
Caco-2 Permeability : -4.781
MDCK Permeability : 0.0000168479
Pgp-inhibitor : 0.724
Pgp-substrate : 0
HIA : 0.005
F20% : 0.257
F30% : 0.963
DISTRIBUTION
PPB : 0.965279
VD : 1.416
BBB Penetration : 0.464
Fu : 0.016427
METABOLISM
CYP 1A2 inhibitor : 0.321
CYP 1A2 substrate : 0.719
CYP 2C19 inhibitor : 0.215
CYP 2C19 substrate : 0.928
CYP 2C9 inhibitor : 0.338
CYP 2C9 substrate : 0.833
CYP 2D6 inhibitor : 0.017
CYP 2D6 substrate : 0.869
CYP 3A4 inhibitor : 0.313
CYP 3A4 substrate : 0.582
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MEDICINAL CHEMISTRY
QED : 0.622
SAscore : 3.773
Fsp : 0.944
MCE-18 : 61.2
NPscore : 2.044
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.055
H-HT : 0.424
DILI : 0.641
AMES Toxicity : 0.021
Rat Oral Acute Toxicity : 0.05
FDAMDD : 0.742
Skin Sensitization : 0.317
Carcinogencity : 0.09
Eye Corrosion : 0.005
Eye Irritation : 0.079
Respiratory Toxicity : 0.919
Bioconcentration Factor : 1.968
IGC50 : 4.177
LC50FM : 4.005
LC50DM : 4.363
NR-AR : 0.09
NR-AR-LBD: 0.054
NR-AhR : 0.001
NR-Aromatase : 0.079
NR-ER : 0.559
NR-ER-LBD : 0.783
NR-PPAR-gamma : 0.047
SR-ARE : 0.059
SR-ATAD5 : 0.02
SR-HSE : 0.106
SR-MMP : 0.547
SR-p53 : 0.068
Acute/Aquatic Toxicity Rule : 1
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 : 17.123
t1/2 : 0.196
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