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Details of : Chavicol Acetate
Canonical Smiles : CC(=O)OC1=CC=C(C=C1)CC=C
Inchi Key : AXHHVVBUOKYKJO-UHFFFAOYSA-N
IUPAC : (4-prop-2-enylphenyl) acetate
Pubchem ID : 523825
Smiles : C=CCc1ccc(OC(C)=O)cc1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 176.08
Volume : 194.654
Density : 0.905
nHA : 2
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 2
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 0
TPSA : 26.3
logS : -3.069
logP: 2.475
logD7.4 : 2.24
ABSORPTION
Caco-2 Permeability : -4.387
MDCK Permeability : 0.0000292504
Pgp-inhibitor : 0.001
Pgp-substrate : 0
HIA : 0.006
F20% : 0.055
F30% : 0.034
DISTRIBUTION
PPB : 0.843856
VD : 0.559
BBB Penetration : 0.946
Fu : 0.137213
METABOLISM
CYP 1A2 inhibitor : 0.9
CYP 1A2 substrate : 0.178
CYP 2C19 inhibitor : 0.774
CYP 2C19 substrate : 0.362
CYP 2C9 inhibitor : 0.354
CYP 2C9 substrate : 0.835
CYP 2D6 inhibitor : 0.056
CYP 2D6 substrate : 0.798
CYP 3A4 inhibitor : 0.156
CYP 3A4 substrate : 0.299
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MEDICINAL CHEMISTRY
QED : 0.401
SAscore : 1.877
Fsp : 0.182
MCE-18 : 6
NPscore : 0.612
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.019
H-HT : 0.016
DILI : 0.213
AMES Toxicity : 0.305
Rat Oral Acute Toxicity : 0.035
FDAMDD : 0.492
Skin Sensitization : 0.945
Carcinogencity : 0.824
Eye Corrosion : 0.179
Eye Irritation : 0.951
Respiratory Toxicity : 0.513
Bioconcentration Factor : 1.249
IGC50 : 3.493
LC50FM : 4.667
LC50DM : 5.49
NR-AR : 0.126
NR-AR-LBD: 0.01
NR-AhR : 0.038
NR-Aromatase : 0.005
NR-ER : 0.218
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.003
SR-ARE : 0.049
SR-ATAD5 : 0.031
SR-HSE : 0.156
SR-MMP : 0.027
SR-p53 : 0.017
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 5.359
t1/2 : 0.745
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