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Isobutyraldehyde

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

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: Isobutyraldehyde
IUPAC Name: 2-methylpropanal
Molecular Formula: C4H8O
SMILES: CC(C)C=O
Inchi: 1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
Inchi Key: AMIMRNSIRUDHCM-UHFFFAOYSA-N
Cas No: 78-84-2

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 6561
Zinc: ZINC1866952
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 72.11
Mass (g/mol) 72.058
Molar Refractivity 21.54
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -65
Boiling Point (°C@760.00mm Hg) 63.00 
Vapor Pressure (mmHg@25.00 °C) 173
Vapor Density (Air =1) 2.4
Fraction Csp3 0.75
LogP 0.841
iLOGP 1.32
XLOGP3 0.77
WLOGP 0.84
MLOGP 0.60
ESOL Log S -0.71
ESOL Solubility (mg/ml) 14.2
ESOL Solubility (mol/l) 0.197
ESOL Class: esol_class Very soluble
Ali Log S -0.71
Ali Solubility (mg/ml) 14.1
Ali Solubility (mol/l) 0.2
Ali Class Very soluble
Silicos-IT LogSw -0.51
Silicos-IT Solubility (mg/ml) 22.2
Silicos-IT Solubility (mol/l) 0.31
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.19
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.671
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.241
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