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2-Benzyl-1,3-dioxan-5-ol

Odors

Receptor Interaction

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

General Information

Common Name: 2-Benzyl-1,3-dioxan-5-ol
IUPAC Name: 2-benzyl-1,3-dioxan-5-ol
Molecular Formula: C11H14O3
SMILES: C1C(COC(O1)CC2=CC=CC=C2)O
Inchi: 1S/C11H14O3/c12-10-7-13-11(14-8-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
Inchi Key: SCBQUBIXYNMXER-UHFFFAOYSA-N
Cas No: 4740-79-8

Functional Group

Alcohols
Pyran

Drug Likeness

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

Cross References

PubChem: 78476
Zinc: ZINC5851109
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 194.23
Mass (g/mol) 194.094
Molar Refractivity 51.85
Net Charge
HBD 1
HBA 3
Rt Bonds 2
Rings 2
TPSA 38.69
Hetero Atoms 3
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 324.00 to 326.00
Vapor Pressure (mmHg@25.00 °C) 0.00004
Vapor Density (Air =1)
Fraction Csp3 0.45
LogP 0.963
iLOGP 2.18
XLOGP3 1.21
WLOGP 0.96
MLOGP 0.99
ESOL Log S -1.99
ESOL Solubility (mg/ml) 1.98
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Very soluble
Ali Log S -1.62
Ali Solubility (mg/ml) 4.67
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -2.36
Silicos-IT Solubility (mg/ml) 0.85
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) -6.63
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.801
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.369
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