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Methyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 500 mg/cu m (Odor low); 6875 mg/cu m (Odor high)

General Information

Common Name: Methyl formate
IUPAC Name: methyl formate
Molecular Formula: C2H4O2
SMILES: COC=O
Inchi: TZIHFWKZFHZASV-UHFFFAOYSA-N
Inchi Key:
Cas No: 107-31-3

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: 7865
Zinc: ZINC6661292
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 60.05
Mass (g/mol) 60.021
Molar Refractivity 13.40
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -100
Boiling Point (°C@760.00mm Hg) 31.50 to 31.80
Vapor Pressure (mmHg@25.00 °C) 731.903992
Vapor Density (Air =1) 2.1
Fraction Csp3 0.50
LogP -0.211
iLOGP 1.06
XLOGP3 0.03
WLOGP -0.21
MLOGP -0.49
ESOL Log S -0.17
ESOL Solubility (mg/ml) 41
ESOL Solubility (mol/l) 0.684
ESOL Class: esol_class Very soluble
Ali Log S -0.13
Ali Solubility (mg/ml) 44
Ali Solubility (mol/l) 0.73
Ali Class Very soluble
Silicos-IT LogSw 0.22
Silicos-IT Solubility (mg/ml) 99.2
Silicos-IT Solubility (mol/l) 1.65
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.65
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.158
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.788
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