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Details of : Acetovanillin-Like Compound
Canonical Smiles : CC(=O)OC1=C(C=C(C=C1)C=O)OC
Inchi Key : PZSJOBKRSVRODF-UHFFFAOYSA-N
IUPAC : (4-formyl-2-methoxyphenyl) acetate
Pubchem ID : 61229
Smiles : COc1cc(C=O)ccc1OC(C)=O
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 194.06
Volume : 194.938
Density : 0.995
nHA : 4
nHD : 0
nRot : 4
nRing : 1
Max Ring : 6
nHet: 4
fChar : 0
nRig : 8
Flexibility : 0.5
Stereo Centers : 0
TPSA : 52.6
logS : -2.312
logP: 1.095
logD7.4 : 0.999
ABSORPTION
Caco-2 Permeability : -4.579
MDCK Permeability : 0.0000266327
Pgp-inhibitor : 0.002
Pgp-substrate : 0.002
HIA : 0.038
F20% : 0.004
F30% : 0.017
DISTRIBUTION
PPB : 0.623448
VD : 0.612
BBB Penetration : 0.999
Fu : 0.602242
METABOLISM
CYP 1A2 inhibitor : 0.83
CYP 1A2 substrate : 0.335
CYP 2C19 inhibitor : 0.172
CYP 2C19 substrate : 0.258
CYP 2C9 inhibitor : 0.055
CYP 2C9 substrate : 0.711
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.44
CYP 3A4 inhibitor : 0.021
CYP 3A4 substrate : 0.239
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MEDICINAL CHEMISTRY
QED : 0.415
SAscore : 1.831
Fsp : 0.2
MCE-18 : 7
NPscore : 0.448
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 3
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.01
DILI : 0.024
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.037
FDAMDD : 0.031
Skin Sensitization : 0.897
Carcinogencity : 0.119
Eye Corrosion : 0.97
Eye Irritation : 0.99
Respiratory Toxicity : 0.717
Bioconcentration Factor : 0.433
IGC50 : 3.044
LC50FM : 4.409
LC50DM : 4.664
NR-AR : 0.027
NR-AR-LBD: 0.053
NR-AhR : 0.02
NR-Aromatase : 0.019
NR-ER : 0.13
NR-ER-LBD : 0.015
NR-PPAR-gamma : 0.004
SR-ARE : 0.05
SR-ATAD5 : 0.026
SR-HSE : 0.01
SR-MMP : 0.016
SR-p53 : 0.134
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 5
Non Biodegradable Rule : 0
SureChEMBL Rule : 1
FAF-Drugs4 Rule : 1
EXCRETION
CL : 6.413
t1/2 : 0.84
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