Canonical Smiles : CCCCCC(=O)C
Inchi Key : CATSNJVOTSVZJV-UHFFFAOYSA-N
IUPAC : heptan-2-one
Pubchem ID : 8051
Smiles : CCCCCC(C)=O
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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 : -1.519
logP: 1.881
logD7.4 : 2.075
ABSORPTION
Caco-2 Permeability : -4.322
MDCK Permeability : 0.0000251059
Pgp-inhibitor : 0.004
Pgp-substrate : 0.005
HIA : 0.005
F20% : 0.723
F30% : 0.716
DISTRIBUTION
PPB : 0.702199
VD : 0.65
BBB Penetration : 0.998
Fu : 0.392768
METABOLISM
CYP 1A2 inhibitor : 0.799
CYP 1A2 substrate : 0.92
CYP 2C19 inhibitor : 0.256
CYP 2C19 substrate : 0.838
CYP 2C9 inhibitor : 0.098
CYP 2C9 substrate : 0.897
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.635
CYP 3A4 inhibitor : 0.018
CYP 3A4 substrate : 0.175
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MEDICINAL CHEMISTRY
QED : 0.512
SAscore : 1.653
Fsp : 0.857
MCE-18 : 0
NPscore : 0.771
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 : 0.041
H-HT : 0.036
DILI : 0.092
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.044
FDAMDD : 0.036
Skin Sensitization : 0.364
Carcinogencity : 0.115
Eye Corrosion : 0.985
Eye Irritation : 0.981
Respiratory Toxicity : 0.047
Bioconcentration Factor : 0.644
IGC50 : 2.806
LC50FM : 2.975
LC50DM : 3.332
NR-AR : 0.007
NR-AR-LBD: 0.003
NR-AhR : 0.012
NR-Aromatase : 0.007
NR-ER : 0.167
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.007
SR-ARE : 0.025
SR-ATAD5 : 0.006
SR-HSE : 0.06
SR-MMP : 0.004
SR-p53 : 0.005
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 : 7.832
t1/2 : 0.818
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