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Paraldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Paraldehyde
IUPAC Name: 2,4,6-trimethyl-1,3,5-trioxane
Molecular Formula: C8H16O2
SMILES: CC1OC(OC(O1)C)C
Inchi: 1S/C6H12O3/c1-4-7-5(2)9-6(3)8-4/h4-6H,1-3H3
Inchi Key: SQYNKIJPMDEDEG-UHFFFAOYSA-N
Cas No: 123-63-7

Functional Group

Pyran

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 31264
Zinc: ZINC1886 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 144.21
Mass (g/mol) 132.079
Molar Refractivity 41.85
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings 1
TPSA 26.30
Hetero Atoms 3
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 11.00 to 13.00
Boiling Point (°C@760.00mm Hg) 123.00 to 124.00
Vapor Pressure (mmHg@25.00 °C) 15.693
Vapor Density (Air =1) 4.57
Fraction Csp3 0.88
LogP 1.088
iLOGP 2.33
XLOGP3 2.46
WLOGP 2.13
MLOGP 1.96
ESOL Log S -1.89
ESOL Solubility (mg/ml) 1.87
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.66
Ali Solubility (mg/ml) 0.32
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.34
Silicos-IT Solubility (mg/ml) 0.65
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.43
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.413
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.894
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