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Propionaldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 1 ppm

General Information

Common Name: Propionaldehyde
IUPAC Name: propanal
Molecular Formula: C3H6O
SMILES: CCC=O
Inchi: 1S/C3H6O/c1-2-3-4/h3H,2H2,1H3
Inchi Key: NBBJYMSMWIIQGU-UHFFFAOYSA-N
Cas No: 123-38-6

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: 527
Zinc: ZINC895256 (Propanal)
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 58.08
Mass (g/mol) 58.042
Molar Refractivity 16.73
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 4
Aromatic Heavy Atoms 0
Melting Point (°C) -81.00 to -80.00
Boiling Point (°C@760.00mm Hg) 46.00 to 50.00
Vapor Pressure (mmHg@25.00 °C) 299.382
Vapor Density (Air =1) 2
Fraction Csp3 0.67
LogP 0.595
iLOGP 1.06
XLOGP3 0.59
WLOGP 0.60
MLOGP 0.15
ESOL Log S -0.51
ESOL Solubility (mg/ml) 18.1
ESOL Solubility (mol/l) 0.312
ESOL Class: esol_class Very soluble
Ali Log S -0.52
Ali Solubility (mg/ml) 17.5
Ali Solubility (mol/l) 0.3
Ali Class Very soluble
Silicos-IT LogSw -0.44
Silicos-IT Solubility (mg/ml) 21.1
Silicos-IT Solubility (mol/l) 0.36
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.24
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.55
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.086
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