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Thymol

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Threshold: 86 to 790 ppb
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.

General Information

Common Name: Thymol
IUPAC Name: 5-methyl-2-propan-2-ylphenol
Molecular Formula: C10H14O
SMILES: CC1=CC(=C(C=C1)C(C)C)O
Inchi: 1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
Inchi Key: MGSRCZKZVOBKFT-UHFFFAOYSA-N
Cas No: 89-83-8

Functional Group

Alcohols
Phenol

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6989
Zinc: ZINC967597 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 150.22
Mass (g/mol) 150.104
Molar Refractivity 48.01
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 6
Melting Point (°C) 49.00 to 51.00
Boiling Point (°C@760.00mm Hg) 231.00 to 232.00
Vapor Pressure (mmHg@25.00 °C) 0.038
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 2.824
iLOGP 2.32
XLOGP3 3.30
WLOGP 2.82
MLOGP 2.76
ESOL Log S -3.19
ESOL Solubility (mg/ml) 0.097
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.40
Ali Solubility (mg/ml) 0.06
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.01
Silicos-IT Solubility (mg/ml) 0.15
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) -4.87
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.89
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.202
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