Canonical Smiles : CC(=CCCC(=CCCC(=O)C)C)C
Inchi Key : HNZUNIKWNYHEJJ-FMIVXFBMSA-N
IUPAC : (5E)-6,10-dimethylundeca-5,9-dien-2-one
Pubchem ID : 1549778
Smiles : CC(=CCCC(=CCCC(=O)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.17
Volume : 234.285
Density : 0.829
nHA : 1
nHD : 0
nRot : 6
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 3
Flexibility : 2
Stereo Centers : 0
TPSA : 17.07
logS : -3.907
logP: 4.447
logD7.4 : 3.549
ABSORPTION
Caco-2 Permeability : -4.542
MDCK Permeability : 0.0000165355
Pgp-inhibitor : 0.852
Pgp-substrate : 0.007
HIA : 0.007
F20% : 0.983
F30% : 0.909
DISTRIBUTION
PPB : 0.946223
VD : 3.502
BBB Penetration : 0.684
Fu : 0.0551934
METABOLISM
CYP 1A2 inhibitor : 0.847
CYP 1A2 substrate : 0.404
CYP 2C19 inhibitor : 0.385
CYP 2C19 substrate : 0.781
CYP 2C9 inhibitor : 0.231
CYP 2C9 substrate : 0.934
CYP 2D6 inhibitor : 0.026
CYP 2D6 substrate : 0.381
CYP 3A4 inhibitor : 0.077
CYP 3A4 substrate : 0.186
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MEDICINAL CHEMISTRY
QED : 0.583
SAscore : 2.564
Fsp : 0.615
MCE-18 : 0
NPscore : 2.115
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 : 0.018
H-HT : 0.939
DILI : 0.046
AMES Toxicity : 0.002
Rat Oral Acute Toxicity : 0.01
FDAMDD : 0.025
Skin Sensitization : 0.905
Carcinogencity : 0.427
Eye Corrosion : 0.833
Eye Irritation : 0.975
Respiratory Toxicity : 0.016
Bioconcentration Factor : 1.254
IGC50 : 2.266
LC50FM : 3.548
LC50DM : 5.639
NR-AR : 0.01
NR-AR-LBD: 0.004
NR-AhR : 0.028
NR-Aromatase : 0.009
NR-ER : 0.131
NR-ER-LBD : 0.076
NR-PPAR-gamma : 0.004
SR-ARE : 0.04
SR-ATAD5 : 0.004
SR-HSE : 0.527
SR-MMP : 0.034
SR-p53 : 0.003
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 : 1
EXCRETION
CL : 13.589
t1/2 : 0.545
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