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Acetaldehyde

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

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Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: Acetaldehyde
IUPAC Name: acetaldehyde
Molecular Formula: C2H4O
SMILES: CC=O
Inchi: 1S/C2H4O/c1-2-3/h2H,1H3
Inchi Key: IKHGUXGNUITLKF-UHFFFAOYSA-N
Cas No: 75-07-0

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: 177
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 44.05
Mass (g/mol) 44.026
Molar Refractivity 11.93
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings
TPSA 17.07
Hetero Atoms 0
Heavy Atoms 3
Aromatic Heavy Atoms 0
Melting Point (°C) 125.00 to -123.00
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 902
Vapor Density (Air =1) 1.5
Fraction Csp3 0.50
LogP -0.3
iLOGP 0.80
XLOGP3 -0.27
WLOGP 0.21
MLOGP -0.37
ESOL Log S 0.06
ESOL Solubility (mg/ml) 50.2
ESOL Solubility (mol/l) 1.14
ESOL Class: esol_class Highly soluble
Ali Log S 0.37
Ali Solubility (mg/ml) 103
Ali Solubility (mol/l) 2.35
Ali Class Highly soluble
Silicos-IT LogSw 0.02
Silicos-IT Solubility (mg/ml) 46
Silicos-IT Solubility (mol/l) 1.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.76
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.395
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.278
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