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Linalyl oxide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Linalyl oxide
IUPAC Name: 2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-ol
Molecular Formula: C10H16
SMILES: CC1(CCC(O1)C(C)(C)O)C=C
Inchi: 1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3
Inchi Key: BRHDDEIRQPDPMG-UHFFFAOYSA-N
Cas No: 5989-33-3

Functional Group

Alcohols
Furan

Drug Likeness

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

Cross References

PubChem: 22310
Zinc: ZINC391154
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.23
Mass (g/mol) 170.131
Molar Refractivity 47.12
Net Charge
HBD
HBA 0
Rt Bonds 1
Rings 1
TPSA 0.00
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 188.00 to 192.00
Vapor Pressure (mmHg@25.00 °C) 0.021
Vapor Density (Air =1)
Fraction Csp3 0.60
LogP 1.881
iLOGP 2.72
XLOGP3 4.57
WLOGP 3.31
MLOGP 3.27
ESOL Log S -3.50
ESOL Solubility (mg/ml) 0.043
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.29
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.26
Silicos-IT Solubility (mg/ml) 0.75
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -3.89
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.903
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.443
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