Canonical Smiles : CCC(C)OC(=O)C
Inchi Key : DCKVNWZUADLDEH-UHFFFAOYSA-N
IUPAC : butan-2-yl acetate
Pubchem ID : 7758
Smiles : CCC(C)OC(C)=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 116.08
Volume : 127.276
Density : 0.912
nHA : 2
nHD : 0
nRot : 3
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 3
Stereo Centers : 1
TPSA : 26.3
logS : -1.046
logP: 1.484
logD7.4 : 0.887
ABSORPTION
Caco-2 Permeability : -4.301
MDCK Permeability : 0.0000414129
Pgp-inhibitor : 0.001
Pgp-substrate : 0.001
HIA : 0.003
F20% : 0.006
F30% : 0.688
DISTRIBUTION
PPB : 0.295097
VD : 1.012
BBB Penetration : 0.997
Fu : 0.7081
METABOLISM
CYP 1A2 inhibitor : 0.456
CYP 1A2 substrate : 0.106
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.794
CYP 2C9 inhibitor : 0.016
CYP 2C9 substrate : 0.154
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.198
CYP 3A4 inhibitor : 0.026
CYP 3A4 substrate : 0.275
|
|
MEDICINAL CHEMISTRY
QED : 0.509
SAscore : 2.476
Fsp : 0.833
MCE-18 : 2
NPscore : 0.71
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 : 0.005
H-HT : 0.091
DILI : 0.563
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.013
FDAMDD : 0.04
Skin Sensitization : 0.368
Carcinogencity : 0.288
Eye Corrosion : 0.981
Eye Irritation : 0.992
Respiratory Toxicity : 0.032
Bioconcentration Factor : 0.54
IGC50 : 2.029
LC50FM : 3.118
LC50DM : 3.575
NR-AR : 0.746
NR-AR-LBD: 0.253
NR-AhR : 0.01
NR-Aromatase : 0.003
NR-ER : 0.218
NR-ER-LBD : 0.035
NR-PPAR-gamma : 0.006
SR-ARE : 0.016
SR-ATAD5 : 0.006
SR-HSE : 0.023
SR-MMP : 0.01
SR-p53 : 0.011
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 7.174
t1/2 : 0.77
|