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(S)-delta-Decanolide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (S)-delta-Decanolide
IUPAC Name: (6S)-6-pentyloxan-2-one
Molecular Formula: C10H18O2
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-/m0/s1
Inchi Key: GHBSPIPJMLAMEP-VIFPVBQESA-N
Cas No: 59285-67-5

Functional Group

Ketones
Pyran

Drug Likeness

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

Cross References

PubChem: 6566010
Zinc: ZINC4283873
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.25
Mass (g/mol) 170.131
Molar Refractivity 49.35
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings 1
TPSA 26.30
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 2.53
XLOGP3 2.54
WLOGP 2.66
MLOGP 2.19
ESOL Log S -2.23
ESOL Solubility (mg/ml) 0.998
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.74
Ali Solubility (mg/ml) 0.31
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.67
Silicos-IT Solubility (mg/ml) 0.37
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) -5.54
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