Canonical Smiles : CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C
Inchi Key : JWMFYGXQPXQEEM-TVYRZLTBSA-N
IUPAC : (8S,9S,10S,13R,14R,17S)-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
Pubchem ID : 53978279
Smiles : CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 288.28
Volume : 337.546
Density : 0.854
nHA : 0
nHD : 0
nRot : 1
nRing : 4
Max Ring : 17
nHet: 0
fChar : 0
nRig : 20
Flexibility : 0.05
Stereo Centers : 7
TPSA : 0
logS : -6.964
logP: 6.798
logD7.4 : 5.548
ABSORPTION
Caco-2 Permeability : -4.826
MDCK Permeability : 0.00000855172
Pgp-inhibitor : 0.053
Pgp-substrate : 0
HIA : 0.003
F20% : 0.02
F30% : 0.934
DISTRIBUTION
PPB : 0.985791
VD : 2.287
BBB Penetration : 0.629
Fu : 0.0159509
METABOLISM
CYP 1A2 inhibitor : 0.115
CYP 1A2 substrate : 0.514
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.919
CYP 2C9 inhibitor : 0.122
CYP 2C9 substrate : 0.68
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.86
CYP 3A4 inhibitor : 0.176
CYP 3A4 substrate : 0.28
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MEDICINAL CHEMISTRY
QED : 0.52
SAscore : 3.911
Fsp : 1
MCE-18 : 64.619
NPscore : 2.134
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.084
H-HT : 0.199
DILI : 0.247
AMES Toxicity : 0.018
Rat Oral Acute Toxicity : 0.033
FDAMDD : 0.589
Skin Sensitization : 0.952
Carcinogencity : 0.02
Eye Corrosion : 0.12
Eye Irritation : 0.196
Respiratory Toxicity : 0.75
Bioconcentration Factor : 2.683
IGC50 : 5.27
LC50FM : 5.772
LC50DM : 6.3
NR-AR : 0.006
NR-AR-LBD: 0.006
NR-AhR : 0
NR-Aromatase : 0.083
NR-ER : 0.302
NR-ER-LBD : 0.616
NR-PPAR-gamma : 0.013
SR-ARE : 0.042
SR-ATAD5 : 0.002
SR-HSE : 0.079
SR-MMP : 0.363
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 17.116
t1/2 : 0.04
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