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Ethyl 2-methylpentanoate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

25784876

Gonzalez-Kristeller DC, do Nascimento JB, Galante PA, Malnic B. Identification of agonists for a group of human odorant receptors. Front Pharmacol. 2015 Mar 3;6:35. doi: 10.3389/fphar.2015.00035.

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: Ethyl 2-methylpentanoate
IUPAC Name: ethyl 2-methylpentanoate
Molecular Formula: C8H16O2
SMILES: CCCC(C)C(=O)OCC
Inchi: 1S/C8H16O2/c1-4-6-7(3)8(9)10-5-2/h7H,4-6H2,1-3H3
Inchi Key: HZPKNSYIDSNZKW-UHFFFAOYSA-N
Cas No: 39255-32-8

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 62902
Zinc: ZINC1849645
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.21
Mass (g/mol) 144.115
Molar Refractivity 41.85
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 152.00 to 153.00
Vapor Pressure (mmHg@25.00 °C) 2.906
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 1.986
iLOGP 2.64
XLOGP3 2.42
WLOGP 1.99
MLOGP 1.96
ESOL Log S -1.93
ESOL Solubility (mg/ml) 1.7
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -2.61
Ali Solubility (mg/ml) 0.35
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.97
Silicos-IT Solubility (mg/ml) 1.55
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.777
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.783
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