Canonical Smiles : CCCC(=O)CCC
Inchi Key : HCFAJYNVAYBARA-UHFFFAOYSA-N
IUPAC : heptan-4-one
Pubchem ID : 31246
Smiles : CCCC(=O)CCC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 114.1
Volume : 135.782
Density : 0.84
nHA : 1
nHD : 0
nRot : 4
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 4
Stereo Centers : 0
TPSA : 17.07
logS : -1.268
logP: 1.772
logD7.4 : 1.499
ABSORPTION
Caco-2 Permeability : -4.303
MDCK Permeability : 0.0000276103
Pgp-inhibitor : 0.088
Pgp-substrate : 0.015
HIA : 0.003
F20% : 0.274
F30% : 0.086
DISTRIBUTION
PPB : 0.52563
VD : 0.766
BBB Penetration : 0.997
Fu : 0.512708
METABOLISM
CYP 1A2 inhibitor : 0.568
CYP 1A2 substrate : 0.917
CYP 2C19 inhibitor : 0.13
CYP 2C19 substrate : 0.803
CYP 2C9 inhibitor : 0.043
CYP 2C9 substrate : 0.892
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.839
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.164
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MEDICINAL CHEMISTRY
QED : 0.547
SAscore : 1.968
Fsp : 0.857
MCE-18 : 0
NPscore : 0.571
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.02
H-HT : 0.099
DILI : 0.176
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.093
FDAMDD : 0.024
Skin Sensitization : 0.153
Carcinogencity : 0.046
Eye Corrosion : 0.902
Eye Irritation : 0.982
Respiratory Toxicity : 0.192
Bioconcentration Factor : 0.544
IGC50 : 2.452
LC50FM : 2.675
LC50DM : 3.414
NR-AR : 0.011
NR-AR-LBD: 0.004
NR-AhR : 0.11
NR-Aromatase : 0.014
NR-ER : 0.11
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.693
SR-ARE : 0.019
SR-ATAD5 : 0.005
SR-HSE : 0.011
SR-MMP : 0.007
SR-p53 : 0.007
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 : 8.817
t1/2 : 0.896
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