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2-Methylpentanal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methylpentanal
IUPAC Name: 2-methylpentanal
Molecular Formula: C7H14O
SMILES: CCCC(C)C=O
Inchi: 1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
Inchi Key: FTZILAQGHINQQR-UHFFFAOYSA-N
Cas No: 123-15-9

Functional Group

Aldehydes

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 31245
Zinc: ZINC2015539
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.19
Mass (g/mol) 100.089
Molar Refractivity 35.96
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C) -100
Boiling Point (°C@760.00mm Hg) 119.00 to 120.00
Vapor Pressure (mmHg@25.00 °C) 16.915001
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 1.621
iLOGP 2.20
XLOGP3 2.38
WLOGP 2.16
MLOGP 1.74
ESOL Log S -1.78
ESOL Solubility (mg/ml) 1.88
ESOL Solubility (mol/l) 0.017
ESOL Class: esol_class Very soluble
Ali Log S -2.38
Ali Solubility (mg/ml) 0.48
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.17
Silicos-IT Solubility (mg/ml) 0.78
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) -5.31
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.637
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.642
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