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2-Butyl-4,4,6-trimethyl-1,3-dioxane

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Butyl-4,4,6-trimethyl-1,3-dioxane
IUPAC Name: 2-butyl-4,4,6-trimethyl-1,3-dioxane
Molecular Formula: C11H22O2
SMILES: CCCCC1OC(CC(O1)(C)C)C
Inchi: 1S/C11H22O2/c1-5-6-7-10-12-9(2)8-11(3,4)13-10/h9-10H,5-8H2,1-4H3
Inchi Key: QUBNQDBPPTZYJL-UHFFFAOYSA-N
Cas No: 54546-26-8

Functional Group

Pyran

Drug Likeness

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

Cross References

PubChem: 94569
Zinc: ZINC2534705
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 186.29
Mass (g/mol) 186.162
Molar Refractivity 55.08
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 13
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 206.00 to 207.00
Vapor Pressure (mmHg@25.00 °C) 0.33
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.107
iLOGP 3.17
XLOGP3 3.07
WLOGP 3.11
MLOGP 2.22
ESOL Log S -2.73
ESOL Solubility (mg/ml) 0.346
ESOL Solubility (mol/l) 0.002
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 -2.76
Silicos-IT Solubility (mg/ml) 0.32
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) -5.26
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.947
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.554
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