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(6S)-6-Hexyloxan-2-one

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: (6S)-6-Hexyloxan-2-one
IUPAC Name: (6S)-6-hexyloxan-2-one
Molecular Formula: C11H14O
SMILES: CCCCCC[C@H]1CCCC(=O)O1
Inchi: 1S/C11H20O2/c1-2-3-4-5-7-10-8-6-9-11(12)13-10/h10H,2-9H2,1H3/t10-/m0/s1
Inchi Key: YZRXRLLRSPQHDK-JTQLQIEISA-N
Cas No: 108861-13-8

Functional Group

Lactone

Drug Likeness

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

Cross References

PubChem: 12242463
Zinc: ZINC4529333
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.23
Mass (g/mol) 184.146
Molar Refractivity 50.84
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 1
TPSA 17.07
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 291.00 to 292.00
Vapor Pressure (mmHg@25.00 °C) 0.0019
Vapor Density (Air =1)
Fraction Csp3 0.36
LogP 3.053
iLOGP 1.94
XLOGP3 2.69
WLOGP 2.63
MLOGP 2.69
ESOL Log S -2.71
ESOL Solubility (mg/ml) 0.314
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.70
Ali Solubility (mg/ml) 0.32
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.21
Silicos-IT Solubility (mg/ml) 0.1
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) -5.38
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.693
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.63
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