|
Details of : Eugenyl Acetate
Canonical Smiles : CC(=O)OC1=C(C=C(C=C1)CC=C)OC
Inchi Key : SCCDQYPEOIRVGX-UHFFFAOYSA-N
IUPAC : (2-methoxy-4-prop-2-enylphenyl) acetate
Pubchem ID : 7136
Smiles : C=CCc1ccc(OC(C)=O)c(OC)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 206.09
Volume : 220.74
Density : 0.934
nHA : 3
nHD : 0
nRot : 5
nRing : 1
Max Ring : 6
nHet: 3
fChar : 0
nRig : 8
Flexibility : 0.625
Stereo Centers : 0
TPSA : 35.53
logS : -2.956
logP: 2.28
logD7.4 : 2.132
ABSORPTION
Caco-2 Permeability : -4.453
MDCK Permeability : 0.0000284583
Pgp-inhibitor : 0.012
Pgp-substrate : 0
HIA : 0.007
F20% : 0.013
F30% : 0.038
DISTRIBUTION
PPB : 0.802625
VD : 0.782
BBB Penetration : 0.972
Fu : 0.160463
METABOLISM
CYP 1A2 inhibitor : 0.949
CYP 1A2 substrate : 0.754
CYP 2C19 inhibitor : 0.897
CYP 2C19 substrate : 0.686
CYP 2C9 inhibitor : 0.397
CYP 2C9 substrate : 0.833
CYP 2D6 inhibitor : 0.131
CYP 2D6 substrate : 0.895
CYP 3A4 inhibitor : 0.406
CYP 3A4 substrate : 0.411
|
|
MEDICINAL CHEMISTRY
QED : 0.431
SAscore : 1.953
Fsp : 0.25
MCE-18 : 7
NPscore : 0.63
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.009
DILI : 0.405
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.026
FDAMDD : 0.133
Skin Sensitization : 0.939
Carcinogencity : 0.855
Eye Corrosion : 0.33
Eye Irritation : 0.903
Respiratory Toxicity : 0.345
Bioconcentration Factor : 1.081
IGC50 : 3.144
LC50FM : 4.478
LC50DM : 5.13
NR-AR : 0.175
NR-AR-LBD: 0.044
NR-AhR : 0.053
NR-Aromatase : 0.016
NR-ER : 0.135
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.005
SR-ARE : 0.043
SR-ATAD5 : 0.036
SR-HSE : 0.053
SR-MMP : 0.021
SR-p53 : 0.023
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 3
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 8.457
t1/2 : 0.843
|
|