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Details of : 1’-acetoxyeugenol Acetate
Canonical Smiles : CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OC
Inchi Key : NKRBAUXTIWONOV-LBPRGKRZSA-N
IUPAC : [4-[(1S)-1-acetyloxyprop-2-enyl]-2-methoxyphenyl] acetate
Pubchem ID : 442775
Smiles : CC(=O)OC1=C(C=C(C=C1)C(C=C)OC(=O)C)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 264.1
Volume : 270.276
Density : 0.977
nHA : 5
nHD : 0
nRot : 7
nRing : 1
Max Ring : 6
nHet: 5
fChar : 0
nRig : 9
Flexibility : 0.778
Stereo Centers : 1
TPSA : 61.83
logS : -2.629
logP: 1.719
logD7.4 : 1.902
ABSORPTION
Caco-2 Permeability : -4.575
MDCK Permeability : 0.0000296214
Pgp-inhibitor : 0.211
Pgp-substrate : 0.001
HIA : 0.009
F20% : 0.004
F30% : 0.04
DISTRIBUTION
PPB : 0.684519
VD : 0.522
BBB Penetration : 0.994
Fu : 0.443545
METABOLISM
CYP 1A2 inhibitor : 0.212
CYP 1A2 substrate : 0.21
CYP 2C19 inhibitor : 0.438
CYP 2C19 substrate : 0.647
CYP 2C9 inhibitor : 0.275
CYP 2C9 substrate : 0.835
CYP 2D6 inhibitor : 0.012
CYP 2D6 substrate : 0.607
CYP 3A4 inhibitor : 0.286
CYP 3A4 substrate : 0.508
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MEDICINAL CHEMISTRY
QED : 0.464
SAscore : 2.812
Fsp : 0.286
MCE-18 : 18
NPscore : 1.111
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 : 0.006
H-HT : 0.025
DILI : 0.555
AMES Toxicity : 0.504
Rat Oral Acute Toxicity : 0.362
FDAMDD : 0.151
Skin Sensitization : 0.103
Carcinogencity : 0.605
Eye Corrosion : 0.01
Eye Irritation : 0.077
Respiratory Toxicity : 0.938
Bioconcentration Factor : 0.579
IGC50 : 3.515
LC50FM : 5.787
LC50DM : 6.127
NR-AR : 0.018
NR-AR-LBD: 0.104
NR-AhR : 0.038
NR-Aromatase : 0.018
NR-ER : 0.182
NR-ER-LBD : 0.011
NR-PPAR-gamma : 0.019
SR-ARE : 0.03
SR-ATAD5 : 0.089
SR-HSE : 0.035
SR-MMP : 0.115
SR-p53 : 0.332
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.684
t1/2 : 0.684
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