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Isobutyl formate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isobutyl formate
IUPAC Name: 2-methylpropyl formate
Molecular Formula: C5H10O2
SMILES: CC(C)COC=O
Inchi: 1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3
Inchi Key: AVMSWPWPYJVYKY-UHFFFAOYSA-N
Cas No: 542-55-2

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 10957
Zinc: ZINC1867146
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.13
Mass (g/mol) 102.068
Molar Refractivity 27.82
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -98.20 to -97.00
Boiling Point (°C@760.00mm Hg) 97.00 to 99.00
Vapor Pressure (mmHg@25.00 °C) 40.1
Vapor Density (Air =1) 3.52
Fraction Csp3 0.80
LogP 0.815
iLOGP 1.76
XLOGP3 1.46
WLOGP 0.82
MLOGP 0.89
ESOL Log S -1.20
ESOL Solubility (mg/ml) 6.52
ESOL Solubility (mol/l) 0.064
ESOL Class: esol_class Very soluble
Ali Log S -1.62
Ali Solubility (mg/ml) 2.46
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -0.72
Silicos-IT Solubility (mg/ml) 19.4
Silicos-IT Solubility (mol/l) 0.19
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.687
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.791
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