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2,3-Dimethylpentanal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2,3-Dimethylpentanal
IUPAC Name: 2,3-dimethylpentanal
Molecular Formula: C7H14O
SMILES: CCC(C)C(C)C=O
Inchi: 1S/C7H14O/c1-4-6(2)7(3)5-8/h5-7H,4H2,1-3H3
Inchi Key: BOHKXQAJUVXBDQ-UHFFFAOYSA-N
Cas No: 32749-94-3

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: 61917
Zinc: ZINC1699268
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 114.19
Mass (g/mol) 114.104
Molar Refractivity 35.96
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 134.00 to 135.00
Vapor Pressure (mmHg@25.00 °C) 8.076
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 1.867
iLOGP 1.93
XLOGP3 2.10
WLOGP 1.87
MLOGP 1.74
ESOL Log S -1.67
ESOL Solubility (mg/ml) 2.42
ESOL Solubility (mol/l) 0.021
ESOL Class: esol_class Very soluble
Ali Log S -2.09
Ali Solubility (mg/ml) 0.93
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.44
Silicos-IT Solubility (mg/ml) 4.19
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.51
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.863
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.742
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