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Ether

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Threshold: 0.83 ppm
Evidences:

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: Ether
IUPAC Name: ethoxyethane
Molecular Formula: C4H10O
SMILES: CCOCC
Inchi: 1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
Inchi Key: RTZKZFJDLAIYFH-UHFFFAOYSA-N
Cas No: 60-29-7

Functional Group

Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 3283
Zinc: ZINC1657408 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 74.12
Mass (g/mol) 74.073
Molar Refractivity 22.43
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 5
Aromatic Heavy Atoms 0
Melting Point (°C) -116.00 to -115.00
Boiling Point (°C@760.00mm Hg) 34.00 to 35.00
Vapor Pressure (mmHg@25.00 °C) 538
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.043
iLOGP 1.91
XLOGP3 0.89
WLOGP 1.04
MLOGP 0.75
ESOL Log S -0.73
ESOL Solubility (mg/ml) 13.9
ESOL Solubility (mol/l) 0.187
ESOL Class: esol_class Very soluble
Ali Log S -0.67
Ali Solubility (mg/ml) 15.9
Ali Solubility (mol/l) 0.21
Ali Class Very soluble
Silicos-IT LogSw -1.07
Silicos-IT Solubility (mg/ml) 6.31
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.12
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.541
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.184
Carcinogenicity (Binary) 1
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