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D-Limonene

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Modena D, Trentini M, Corsini M, Bombaci A, Giorgetti A. OlfactionDB: A Database of Olfactory Receptors and Their Ligands. Adv. In Life Sci. 2011, 1:1-5. doi: 10.5923/j.als.20110101.01

General Information

Common Name: D-Limonene
IUPAC Name: (4R)-1-methyl-4-prop-1-en-2-ylcyclohexene
Molecular Formula: C10H16
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-/m0/s1
Inchi Key: XMGQYMWWDOXHJM-JTQLQIEISA-N
Cas No: 5989-27-5

Functional Group

Alkene
Cyclic

Drug Likeness

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

Cross References

PubChem: 440917
Zinc: ZINC967513
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.23
Mass (g/mol) 136.125
Molar Refractivity 45.22
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) -96.00  
Boiling Point (°C@760.00mm Hg) 175.00 to 177.00
Vapor Pressure (mmHg@25.00 °C) 0.198
Vapor Density (Air =1) 4.7
Fraction Csp3 0.80
LogP 3.309
iLOGP 2.58
XLOGP3 4.22
WLOGP 3.00
MLOGP 4.29
ESOL Log S -3.34
ESOL Solubility (mg/ml) 0.062
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.93
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.48
Silicos-IT Solubility (mg/ml) 0.46
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.13
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.373
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
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