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Methyl 2-octynoate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Methyl 2-octynoate
IUPAC Name: methyl oct-2-ynoate
Molecular Formula: C9H14O2
SMILES: CCCCCC#CC(=O)OC
Inchi: 1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
Inchi Key:
Cas No: 111-12-6

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: 8092
Zinc: ZINC1698307
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.21
Mass (g/mol) 154.099
Molar Refractivity 44.82
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 217.00 to 220.00
Vapor Pressure (mmHg@25.00 °C) 0.125
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 1.743
iLOGP 2.56
XLOGP3 3.16
WLOGP 1.82
MLOGP 2.17
ESOL Log S -2.52
ESOL Solubility (mg/ml) 0.463
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.38
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.03
Silicos-IT Solubility (mg/ml) 1.44
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) -5.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.769
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.023
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