Canonical Smiles : Cccc(=O)C
Inchi Key : Xnliciuvmpyhgg-Uhfffaoysa-N
IUPAC : Pentan-2-One
Pubchem ID : 7895
Smiles : CCCC(C)=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 86.07
Volume : 101.19
Density : 0.851
nHA : 1
nHD : 0
nRot : 2
nRing : 0
Max Ring : 0
nHet: 1
fChar : 0
nRig : 1
Flexibility : 2
Stereo Centers : 0
TPSA : 17.07
logS : -0.282
logP: 0.75
logD7.4 : 0.37
ABSORPTION
Caco-2 Permeability : -4.252
MDCK Permeability : 0.0000285283
Pgp-inhibitor : 0.002
Pgp-substrate : 0.017
HIA : 0.005
F20% : 0.039
F30% : 0.006
DISTRIBUTION
PPB : 0.420708
VD : 0.71
BBB Penetration : 0.996
Fu : 0.673782
METABOLISM
CYP 1A2 inhibitor : 0.546
CYP 1A2 substrate : 0.927
CYP 2C19 inhibitor : 0.128
CYP 2C19 substrate : 0.895
CYP 2C9 inhibitor : 0.023
CYP 2C9 substrate : 0.882
CYP 2D6 inhibitor : 0.011
CYP 2D6 substrate : 0.803
CYP 3A4 inhibitor : 0.009
CYP 3A4 substrate : 0.208
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MEDICINAL CHEMISTRY
QED : 0.496
SAscore : 2.074
Fsp : 0.8
MCE-18 : 0
NPscore : 0.382
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 : 0.028
H-HT : 0.06
DILI : 0.074
AMES Toxicity : 0.007
Rat Oral Acute Toxicity : 0.059
FDAMDD : 0.036
Skin Sensitization : 0.251
Carcinogencity : 0.109
Eye Corrosion : 0.983
Eye Irritation : 0.987
Respiratory Toxicity : 0.028
Bioconcentration Factor : 0.524
IGC50 : 1.854
LC50FM : 2.327
LC50DM : 2.698
NR-AR : 0.008
NR-AR-LBD: 0.003
NR-AhR : 0.017
NR-Aromatase : 0.005
NR-ER : 0.163
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.019
SR-ATAD5 : 0.007
SR-HSE : 0.015
SR-MMP : 0.004
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 : 8.388
t1/2 : 0.83
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