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Ethyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl formate
IUPAC Name: ethyl formate
Molecular Formula: C3H6O2
SMILES: CCOC=O
Inchi: 1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
Inchi Key: WBJINCZRORDGAQ-UHFFFAOYSA-N
Cas No: 109-94-4

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: 8025
Zinc: ZINC1648253
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 74.08
Mass (g/mol) 74.037
Molar Refractivity 18.21
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -81.00 to -80.00
Boiling Point (°C@760.00mm Hg) 52.00 to 54.00
Vapor Pressure (mmHg@25.00 °C) 245
Vapor Density (Air =1) 2.5
Fraction Csp3 0.67
LogP 0.179
iLOGP 1.32
XLOGP3 0.23
WLOGP 0.18
MLOGP 0.03
ESOL Log S -0.31
ESOL Solubility (mg/ml) 36.1
ESOL Solubility (mol/l) 0.487
ESOL Class: esol_class Very soluble
Ali Log S -0.34
Ali Solubility (mg/ml) 33.7
Ali Solubility (mol/l) 0.46
Ali Class Very soluble
Silicos-IT LogSw -0.23
Silicos-IT Solubility (mg/ml) 43.9
Silicos-IT Solubility (mol/l) 0.59
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.59
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.723
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.446
Carcinogenicity (Binary) 1
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