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Methyl acetate

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Threshold: 610 mg/cu m (odor low), 915 mg/cu m (odor high)

General Information

Common Name: Methyl acetate
IUPAC Name: methyl acetate
Molecular Formula: C3H6O2
SMILES: CC(=O)OC
Inchi: 1S/C3H6O2/c1-3(4)5-2/h1-2H3
Inchi Key: KXKVLQRXCPHEJC-UHFFFAOYSA-N
Cas No: 79-20-9

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6584
Zinc: ZINC1597766
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 74.08
Mass (g/mol) 74.037
Molar Refractivity 17.82
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -98.00 to -97.00
Boiling Point (°C@760.00mm Hg) 56.00 to 58.00
Vapor Pressure (mmHg@25.00 °C) 368.35
Vapor Density (Air =1) 2.55
Fraction Csp3 0.67
LogP 0.179
iLOGP 1.44
XLOGP3 0.18
WLOGP 0.18
MLOGP 0.03
ESOL Log S -0.35
ESOL Solubility (mg/ml) 33.3
ESOL Solubility (mol/l) 0.45
ESOL Class: esol_class Very soluble
Ali Log S -0.29
Ali Solubility (mg/ml) 38
Ali Solubility (mol/l) 0.51
Ali Class Very soluble
Silicos-IT LogSw -0.21
Silicos-IT Solubility (mg/ml) 45.8
Silicos-IT Solubility (mol/l) 0.62
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.62
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.401
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.192
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0