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Details of : Acetoxychavicol-Acetate
Canonical Smiles : CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C
Inchi Key : JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
IUPAC : [4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
Pubchem ID : 119104
Smiles : CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 234.09
Volume : 244.19
Density : 0.959
nHA : 4
nHD : 0
nRot : 6
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 9
Flexibility : 0.667
Stereo Centers : 1
TPSA : 52.6
logS : -2.616
logP: 1.874
logD7.4 : 1.844
ABSORPTION
Caco-2 Permeability : -4.547
MDCK Permeability : 0.0000292651
Pgp-inhibitor : 0.004
Pgp-substrate : 0
HIA : 0.009
F20% : 0.006
F30% : 0.006
DISTRIBUTION
PPB : 0.718901
VD : 0.354
BBB Penetration : 0.989
Fu : 0.406157
METABOLISM
CYP 1A2 inhibitor : 0.239
CYP 1A2 substrate : 0.089
CYP 2C19 inhibitor : 0.397
CYP 2C19 substrate : 0.414
CYP 2C9 inhibitor : 0.253
CYP 2C9 substrate : 0.899
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.36
CYP 3A4 inhibitor : 0.143
CYP 3A4 substrate : 0.352
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MEDICINAL CHEMISTRY
QED : 0.456
SAscore : 2.745
Fsp : 0.231
MCE-18 : 16
NPscore : 1.109
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 : 0.012
H-HT : 0.042
DILI : 0.617
AMES Toxicity : 0.94
Rat Oral Acute Toxicity : 0.239
FDAMDD : 0.412
Skin Sensitization : 0.078
Carcinogencity : 0.809
Eye Corrosion : 0.012
Eye Irritation : 0.255
Respiratory Toxicity : 0.914
Bioconcentration Factor : 0.539
IGC50 : 3.746
LC50FM : 5.863
LC50DM : 6.619
NR-AR : 0.017
NR-AR-LBD: 0.093
NR-AhR : 0.045
NR-Aromatase : 0.01
NR-ER : 0.252
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.008
SR-ARE : 0.031
SR-ATAD5 : 0.053
SR-HSE : 0.061
SR-MMP : 0.217
SR-p53 : 0.122
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 1.229
t1/2 : 0.509
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