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Thyme oil

Odors

Receptor Interaction

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

General Information

Common Name: Thyme oil
IUPAC Name: 3,7-dimethylocta-1,6-dien-3-ol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylbenzene;2-methyl-5-propan-2-ylbicyclo[3.1.0]hexan-2-ol;5-methyl-2-propan-2-ylphenol
Molecular Formula: C50H82O4
SMILES: CC1=CCC(CC1)C(C)(C)O.CC1=CC=C(C=C1)C(C)C.CC1=CC(=C(C=C1)C(C)C)O.CC(C)C12CCC(C1C2)(C)O.CC(=CCCC(C)(C=C)O)C
Inchi: 1S/2C10H18O.C10H14O.C10H18O.C10H14/c1-7(2)10-5-4-9(3,11)8(10)6-10;1-8-4-6-9(7-5-8)10(2,3)11;1-7(2)9-5-4-8(3)6-10(9)11;1-5-10(4,11)8-6-7-9(2)3;1-8(2)10-6-4-9(3)5-7-10/h7-8,11H,4-6H2,1-3H3;4,9,11H,5-7H2,1-3H3;4-7,11H,1-3H3;5,7,11H,1,6,8H2,2-4H3;4-8H,1-3H3
Inchi Key: VOHUWOUGEDDNDQ-UHFFFAOYSA-N
Cas No: 8007-46-3

Functional Group

Alcohols
Bicyclic
Hydrocarbons
Phenol

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 0
Egan Violations 1
Muegge Violations 2

Cross References

PubChem: 6850745
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 747.18
Mass (g/mol) 746.621
Molar Refractivity 240.13
Net Charge
HBD 4
HBA 4
Rt Bonds 8
Rings
TPSA 80.92
Hetero Atoms
Heavy Atoms 54
Aromatic Heavy Atoms 12
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 190
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.64
LogP
iLOGP 10.67
XLOGP3 13.16
WLOGP 13.31
MLOGP 7.27
ESOL Log S -12.40
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Insoluble
Ali Log S -14.91
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Insoluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 9.28
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 1
Log Kp (cm/s) -1.51
Bioavailability Score 0.17
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.231
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.771
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0