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Homovanillin

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Homovanillin
IUPAC Name: 2-(4-hydroxy-3-methoxyphenyl)acetaldehyde
Molecular Formula: C9H10O3
SMILES: COC1=C(C=CC(=C1)CC=O)O
Inchi: 1S/C9H10O3/c1-12-9-6-7(4-5-10)2-3-8(9)11/h2-3,5-6,11H,4H2,1H3
Inchi Key: GOQGGGANVKPMNH-UHFFFAOYSA-N
Cas No: 5703-24-2

Functional Group

Alcohols
Aldehydes
Ethers

Drug Likeness

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

Cross References

PubChem: 151276
Zinc: ZINC895803
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 166.17
Mass (g/mol) 166.063
Molar Refractivity 44.93
Net Charge
HBD 1
HBA 3
Rt Bonds 3
Rings 1
TPSA 46.53
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C) 50.50 
Boiling Point (°C@760.00mm Hg) 310.00 to 311.00
Vapor Pressure (mmHg@25.00 °C) 0.000328
Vapor Density (Air =1)
Fraction Csp3 0.22
LogP 1.142
iLOGP 1.46
XLOGP3 0.27
WLOGP 1.14
MLOGP 0.83
ESOL Log S -1.21
ESOL Solubility (mg/ml) 10.2
ESOL Solubility (mol/l) 0.061
ESOL Class: esol_class Very soluble
Ali Log S -0.81
Ali Solubility (mg/ml) 25.8
Ali Solubility (mol/l) 0.16
Ali Class Very soluble
Silicos-IT LogSw -2.29
Silicos-IT Solubility (mg/ml) 0.84
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -7.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.859
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.526
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