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Dibenzyl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Dibenzyl ether
IUPAC Name: phenylmethoxymethylbenzene
Molecular Formula: C14H14O
SMILES: C1=CC=C(C=C1)COCC2=CC=CC=C2
Inchi: 1S/C14H14O/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
Inchi Key: MHDVGSVTJDSBDK-UHFFFAOYSA-N
Cas No: 103-50-4

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 7657
Zinc: ZINC1687322
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.26
Mass (g/mol) 198.104
Molar Refractivity 61.79
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 12
Melting Point (°C) 1.50 to 3.50
Boiling Point (°C@760.00mm Hg) 295.00 to 298.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1) 6.8
Fraction Csp3 0.14
LogP 3.403
iLOGP 2.62
XLOGP3 3.31
WLOGP 3.10
MLOGP 3.34
ESOL Log S -3.48
ESOL Solubility (mg/ml) 0.065
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.18
Ali Solubility (mg/ml) 0.13
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -5.47
Silicos-IT Solubility (mg/ml) 0
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) -5.16
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.434
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.921
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
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