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Guaiacol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
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: Guaiacol
IUPAC Name: 2-methoxyphenol
Molecular Formula: C7H8O2
SMILES: COC1=CC=CC=C1O
Inchi: 1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3
Inchi Key: LHGVFZTZFXWLCP-UHFFFAOYSA-N
Cas No: 90-05-1

Functional Group

Alcohols
Ethers
Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 460
Zinc: ZINC158805
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 124.14
Mass (g/mol) 124.052
Molar Refractivity 34.96
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings 1
TPSA 29.46
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 6
Melting Point (°C) 28.00 to 32.00
Boiling Point (°C@760.00mm Hg) 205.00 to 206.00
Vapor Pressure (mmHg@25.00 °C) 0.179
Vapor Density (Air =1) 4.27
Fraction Csp3 0.14
LogP 1.799
iLOGP 1.76
XLOGP3 1.32
WLOGP 1.40
MLOGP 1.15
ESOL Log S -1.87
ESOL Solubility (mg/ml) 1.68
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -1.54
Ali Solubility (mg/ml) 3.58
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 1.54
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) -6.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.838
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.313
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