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Eucalyptol

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Eucalyptol
IUPAC Name: 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
Molecular Formula: C10H18O
SMILES: CC1(C2CCC(O1)(CC2)C)C
Inchi: 1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3
Inchi Key: WEEGYLXZBRQIMU-UHFFFAOYSA-N
Cas No: 470-82-6

Functional Group

Alkanes

Drug Likeness

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

Cross References

PubChem: 2758
Zinc: ZINC967566
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.25
Mass (g/mol) 154.136
Molar Refractivity 47.12
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 3
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) 1.00 to 2.00
Boiling Point (°C@760.00mm Hg) 176.00 to 177.00
Vapor Pressure (mmHg@25.00 °C) 1.9
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.744
iLOGP 2.58
XLOGP3 2.74
WLOGP 2.74
MLOGP 2.45
ESOL Log S -2.52
ESOL Solubility (mg/ml) 0.463
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.59
Ali Solubility (mg/ml) 0.4
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.45
Silicos-IT Solubility (mg/ml) 0.55
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) -5.30
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.716
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.592
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 1
OCT2 inhibitor 0