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Details of : Methyl Acetate
Canonical Smiles : CC(=O)OC
Inchi Key : KXKVLQRXCPHEJC-UHFFFAOYSA-N
IUPAC : methyl acetate
Pubchem ID : 6584
Smiles : CC(=O)OC
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 74.04
Volume : 75.388
Density : 0.982
nHA : 2
nHD : 0
nRot : 1
nRing : 0
Max Ring : 0
nHet: 2
fChar : 0
nRig : 1
Flexibility : 1
Stereo Centers : 0
TPSA : 26.3
logS : 0.691
logP: 0.113
logD7.4 : 0.148
ABSORPTION
Caco-2 Permeability : -4.297
MDCK Permeability : 0.000138485
Pgp-inhibitor : 0
Pgp-substrate : 0.011
HIA : 0.005
F20% : 0.004
F30% : 0.763
DISTRIBUTION
PPB : 0.126858
VD : 0.726
BBB Penetration : 0.99
Fu : 0.850758
METABOLISM
CYP 1A2 inhibitor : 0.433
CYP 1A2 substrate : 0.419
CYP 2C19 inhibitor : 0.065
CYP 2C19 substrate : 0.827
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.221
CYP 2D6 inhibitor : 0.022
CYP 2D6 substrate : 0.431
CYP 3A4 inhibitor : 0.007
CYP 3A4 substrate : 0.314
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MEDICINAL CHEMISTRY
QED : 0.383
SAscore : 1.736
Fsp : 0.667
MCE-18 : 0
NPscore : 0.536
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.008
H-HT : 0.123
DILI : 0.297
AMES Toxicity : 0.04
Rat Oral Acute Toxicity : 0.071
FDAMDD : 0.03
Skin Sensitization : 0.351
Carcinogencity : 0.082
Eye Corrosion : 0.973
Eye Irritation : 0.989
Respiratory Toxicity : 0.037
Bioconcentration Factor : 0.488
IGC50 : 1.471
LC50FM : 2.78
LC50DM : 2.801
NR-AR : 0.01
NR-AR-LBD: 0.014
NR-AhR : 0.01
NR-Aromatase : 0.004
NR-ER : 0.082
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.003
SR-ARE : 0.012
SR-ATAD5 : 0.01
SR-HSE : 0.02
SR-MMP : 0.005
SR-p53 : 0.006
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 6.788
t1/2 : 0.808
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