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Diphenyl ether

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 0.1 ppm

General Information

Common Name: Diphenyl ether
IUPAC Name: phenoxybenzene
Molecular Formula: C12H10O
SMILES: C1=CC=C(C=C1)OC2=CC=CC=C2
Inchi: 1S/C12H10O/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H
Inchi Key: USIUVYZYUHIAEV-UHFFFAOYSA-N
Cas No: 101-84-8

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: 7583
Zinc: ZINC1504642
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.21
Mass (g/mol) 170.073
Molar Refractivity 52.96
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 12
Melting Point (°C) 26.80 to 30.00
Boiling Point (°C@760.00mm Hg) 258.00 to 259.00
Vapor Pressure (mmHg@25.00 °C) 0.022
Vapor Density (Air =1) 5.9
Fraction Csp3 0.00
LogP 3.479
iLOGP 2.55
XLOGP3 4.21
WLOGP 3.48
MLOGP 3.34
ESOL Log S -4.10
ESOL Solubility (mg/ml) 0.014
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.11
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.65
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) -4.35
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.556
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.04
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
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