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4-Methoxybenzaldehyde

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

15647465

Sanz G, Schlegel C, Pernollet JC, Briand L. Comparison of odorant specificity of two human olfactory receptors from different phylogenetic classes and evidence for antagonism. Chem Senses. 2005 Jan;30(1):69-80. doi: 10.1093/chemse/bji002.

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.

General Information

Common Name: 4-Methoxybenzaldehyde
IUPAC Name: 4-methoxybenzaldehyde
Molecular Formula: C6H12O
SMILES: COC1=CC=C(C=C1)C=O
Inchi: 1S/C8H8O2/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3
Inchi Key: ZRSNZINYAWTAHE-UHFFFAOYSA-N
Cas No: 123-11-5

Functional Group

Aldehydes
Esters
Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 31244
Zinc: ZINC157146
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.16
Mass (g/mol) 136.052
Molar Refractivity 31.16
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -1.00  
Boiling Point (°C@760.00mm Hg) 248.00 to 249.00
Vapor Pressure (mmHg@25.00 °C) 1
Vapor Density (Air =1) 4.7
Fraction Csp3 0.83
LogP 1.508
iLOGP 1.78
XLOGP3 1.67
WLOGP 1.62
MLOGP 1.39
ESOL Log S -1.32
ESOL Solubility (mg/ml) 4.85
ESOL Solubility (mol/l) 0.048
ESOL Class: esol_class Very soluble
Ali Log S -1.64
Ali Solubility (mg/ml) 2.28
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.38
Silicos-IT Solubility (mg/ml) 4.16
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.647
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.751
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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