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delta-Decalactone, (+)-

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: pubchem.ncbi.nlm.nih.gov/compound/1712087

General Information

Common Name: delta-Decalactone, (+)-
IUPAC Name: (6R)-6-pentyloxan-2-one
Molecular Formula: C10H20O2
SMILES: CCCCCC1CCCC(=O)O1
Inchi: 1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3/t9-/m1/s1
Inchi Key: GHBSPIPJMLAMEP-SECBINFHSA-N
Cas No: 2825-91-4

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 1714996
Zinc: ZINC2031351
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.26
Mass (g/mol) 170.131
Molar Refractivity 51.58
Net Charge
HBD 1
HBA 2
Rt Bonds 6
Rings 1
TPSA 37.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 267.00 to 268.00
Vapor Pressure (mmHg@25.00 °C) 0.008
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 2.662
iLOGP 2.31
XLOGP3 1.64
WLOGP 2.15
MLOGP 1.77
ESOL Log S -1.55
ESOL Solubility (mg/ml) 4.91
ESOL Solubility (mol/l) 0.029
ESOL Class: esol_class Very soluble
Ali Log S -2.04
Ali Solubility (mg/ml) 1.58
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 1.29
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.662
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.676
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