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1,4-Cineole

Odors

VanillaTerpenicSpicesPineMintyGreenEucalyptusCoolCamphor470-67-7470-67-7CamphorCoolEucalyptusGreenMintyPineSpicesTerpenicVanilla

Receptor Interaction

MOR244-3470-67-7470-67-7MOR244-3
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

21700676

Liu X, Su X, Wang F, Huang Z, Wang Q, Li Z, Zhang R, Wu L, Pan Y, Chen Y, Zhuang H, Chen G, Shi T, Zhang J. ODORactor: a web server for deciphering olfactory coding. Bioinformatics. 2011 Aug 15;27(16):2302-3. doi: 10.1093/bioinformatics/btr385.

General Information

Common Name: 1,4-Cineole
IUPAC Name: 1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
Molecular Formula: C10H18O
SMILES: CC(C)C12CCC(O1)(CC2)C
Inchi: 1S/C10H18O/c1-8(2)10-6-4-9(3,11-10)5-7-10/h8H,4-7H2,1-3H3
Inchi Key: RFFOTVCVTJUTAD-UHFFFAOYSA-N
Cas No: 470-67-7

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 10106
Zinc: ZINC2040513
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 1
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) -46
Boiling Point (°C@760.00mm Hg) 172.00 to 174.00
Vapor Pressure (mmHg@25.00 °C) 1.93
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 2.744
iLOGP 2.67
XLOGP3 2.97
WLOGP 2.74
MLOGP 2.45
ESOL Log S -2.60
ESOL Solubility (mg/ml) 0.386
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -2.83
Ali Solubility (mg/ml) 0.23
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) -5.13
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.499
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.448
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