OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

(-)-Limonene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (-)-Limonene
IUPAC Name: (4S)-1-methyl-4-prop-1-en-2-ylcyclohexene
Molecular Formula: C10H20O
SMILES: CC1=CCC(CC1)C(=C)C
Inchi: 1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,10H,1,5-7H2,2-3H3/t10-/m1/s1
Inchi Key: XMGQYMWWDOXHJM-SNVBAGLBSA-N
Cas No: 5989-54-8

Functional Group

Alkene
Cyclic

Drug Likeness

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

Cross References

PubChem: 439250
Zinc: ZINC967513
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.27
Mass (g/mol) 136.125
Molar Refractivity 49.23
Net Charge
HBD 1
HBA 1
Rt Bonds 1
Rings 1
TPSA 20.23
Hetero Atoms 0
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) -86.43
Boiling Point (°C@760.00mm Hg) 176.00 to 177.00
Vapor Pressure (mmHg@25.00 °C) 1.541
Vapor Density (Air =1) 4.7
Fraction Csp3 1.00
LogP 3.309
iLOGP 2.55
XLOGP3 3.40
WLOGP 2.44
MLOGP 2.45
ESOL Log S -2.88
ESOL Solubility (mg/ml) 0.204
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.50
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.48
Silicos-IT Solubility (mg/ml) 5.22
Silicos-IT Solubility (mol/l) 0.03
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.373
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.856
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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