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2-Benzyl-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-Benzyl-4,4,6-trimethyl-1,3-dioxane
IUPAC Name: 2-benzyl-4,4,6-trimethyl-1,3-dioxane
Molecular Formula: C14H20O2
SMILES: CC1CC(OC(O1)CC2=CC=CC=C2)(C)C
Inchi: 1S/C14H20O2/c1-11-10-14(2,3)16-13(15-11)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
Inchi Key: KSEFBQCEGMTNPD-UHFFFAOYSA-N
Cas No: 67633-94-7

Functional Group

Pyran

Drug Likeness

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

Cross References

PubChem: 95266
Zinc: ZINC1628387
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 220.31
Mass (g/mol) 220.146
Molar Refractivity 65.15
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings 2
TPSA 18.46
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 292.00 to 293.00
Vapor Pressure (mmHg@25.00 °C) 0.003
Vapor Density (Air =1)
Fraction Csp3 0.57
LogP 3.159
iLOGP 3.09
XLOGP3 3.23
WLOGP 3.16
MLOGP 2.69
ESOL Log S -3.39
ESOL Solubility (mg/ml) 0.091
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.29
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.09
Silicos-IT Solubility (mg/ml) 0.02
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.907
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 0.882
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 1
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