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Phenylacetaldehyde

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

25977809

Mainland JD, Li YR, Zhou T, Liu WL, Matsunami H. Human olfactory receptor responses to odorants. Sci Data. 2015 Feb 3;2:150002. doi: 10.1038/sdata.2015.2.

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

General Information

Common Name: Phenylacetaldehyde
IUPAC Name: 2-phenylacetaldehyde
Molecular Formula: C8H8O
SMILES: C1=CC=C(C=C1)CC=O
Inchi: 1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
Inchi Key: DTUQWGWMVIHBKE-UHFFFAOYSA-N
Cas No: 122-78-1

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: 998
Zinc: ZINC895323
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 120.15
Mass (g/mol) 120.058
Molar Refractivity 36.42
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) -10
Boiling Point (°C@760.00mm Hg) 193.00 to 195.00
Vapor Pressure (mmHg@25.00 °C) 0.368
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.428
iLOGP 1.33
XLOGP3 1.78
WLOGP 1.43
MLOGP 1.78
ESOL Log S -2.07
ESOL Solubility (mg/ml) 1.03
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -1.76
Ali Solubility (mg/ml) 2.1
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.70
Silicos-IT Solubility (mg/ml) 0.24
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) -5.77
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.558
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.455
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