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2-Methylbutyraldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methylbutyraldehyde
IUPAC Name: 2-methylbutanal
Molecular Formula: C5H10O
SMILES: CCC(C)C=O
Inchi: 1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3
Inchi Key: BYGQBDHUGHBGMD-UHFFFAOYSA-N
Cas No: 96-17-3

Functional Group

Aldehydes

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7284
Zinc: ZINC901301 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.13
Mass (g/mol) 86.073
Molar Refractivity 26.35
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) 91
Boiling Point (°C@760.00mm Hg) 90.00 to 93.00
Vapor Pressure (mmHg@25.00 °C) 49.317001
Vapor Density (Air =1) 2.9
Fraction Csp3 0.80
LogP 1.231
iLOGP 1.52
XLOGP3 1.24
WLOGP 1.23
MLOGP 1.01
ESOL Log S -1.02
ESOL Solubility (mg/ml) 8.16
ESOL Solubility (mol/l) 0.095
ESOL Class: esol_class Very soluble
Ali Log S -1.20
Ali Solubility (mg/ml) 5.48
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -0.95
Silicos-IT Solubility (mg/ml) 9.66
Silicos-IT Solubility (mol/l) 0.11
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.623
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1
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