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2-Hexyl-5-keto-1,4-dioxane

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Hexyl-5-keto-1,4-dioxane
IUPAC Name: 5-hexyl-1,4-dioxan-2-one
Molecular Formula: C10H18O3
SMILES: CCCCCCC1COC(=O)CO1
Inchi: 1S/C10H18O3/c1-2-3-4-5-6-9-7-13-10(11)8-12-9/h9H,2-8H2,1H3
Inchi Key: KBOAQIXMCPQXIP-UHFFFAOYSA-N
Cas No: 65504-97-4

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: 6455146
Zinc: ZINC34065042
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 186.25
Mass (g/mol) 186.126
Molar Refractivity 50.44
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 1
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 104.00 @ 15.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.002
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 1.899
iLOGP 2.53
XLOGP3 2.72
WLOGP 1.90
MLOGP 1.31
ESOL Log S -2.38
ESOL Solubility (mg/ml) 0.779
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -3.12
Ali Solubility (mg/ml) 0.14
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.54
Silicos-IT Solubility (mg/ml) 0.54
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) -5.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.541
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.749
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