Canonical Smiles : Ccccccccc(=O)C
Inchi Key : Zajngdioryacqu-Uhfffaoysa-N
IUPAC : Decan-2-One
Pubchem ID : 12741
Smiles : CCCCCCCCC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 156.15
Volume : 187.67
Density : 0.832
nHA : 1
nHD : 0
nRot : 7
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 7
Stereo Centers : 0
TPSA : 17.07
logS : -3.04
logP: 3.374
logD7.4 : 3.32
ABSORPTION
Caco-2 Permeability : -4.462
MDCK Permeability : 0.0000172691
Pgp-inhibitor : 0.081
Pgp-substrate : 0.002
HIA : 0.005
F20% : 0.992
F30% : 0.992
DISTRIBUTION
PPB : 0.919972
VD : 0.849
BBB Penetration : 0.994
Fu : 0.088145
METABOLISM
CYP 1A2 inhibitor : 0.901
CYP 1A2 substrate : 0.789
CYP 2C19 inhibitor : 0.491
CYP 2C19 substrate : 0.607
CYP 2C9 inhibitor : 0.32
CYP 2C9 substrate : 0.93
CYP 2D6 inhibitor : 0.019
CYP 2D6 substrate : 0.445
CYP 3A4 inhibitor : 0.044
CYP 3A4 substrate : 0.119
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MEDICINAL CHEMISTRY
QED : 0.517
SAscore : 1.66
Fsp : 0.9
MCE-18 : 0
NPscore : 0.658
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.08
H-HT : 0.021
DILI : 0.106
AMES Toxicity : 0.006
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.032
Skin Sensitization : 0.662
Carcinogencity : 0.094
Eye Corrosion : 0.987
Eye Irritation : 0.969
Respiratory Toxicity : 0.208
Bioconcentration Factor : 1.183
IGC50 : 4.127
LC50FM : 3.99
LC50DM : 3.832
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.011
NR-Aromatase : 0.014
NR-ER : 0.343
NR-ER-LBD : 0.007
NR-PPAR-gamma : 0.034
SR-ARE : 0.04
SR-ATAD5 : 0.006
SR-HSE : 0.188
SR-MMP : 0.008
SR-p53 : 0.006
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 : 6.51
t1/2 : 0.69
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