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DI(Hydroxyethyl)ether

Odors

No information available

Receptor Interaction

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

General Information

Common Name: DI(Hydroxyethyl)ether
IUPAC Name: 2-(2-hydroxyethoxy)ethanol
Molecular Formula: C4H10O3
SMILES: C(COCCO)O
Inchi: 1S/C4H10O3/c5-1-3-7-4-2-6/h5-6H,1-4H2
Inchi Key: MTHSVFCYNBDYFN-UHFFFAOYSA-N
Cas No: 111-46-6

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 4
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 8117
Zinc: ZINC1668756
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 106.12
Mass (g/mol) 106.063
Molar Refractivity 24.75
Net Charge
HBD 2
HBA 3
Rt Bonds 4
Rings
TPSA 49.69
Hetero Atoms 3
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -6.5
Boiling Point (°C@760.00mm Hg) 244.00 to 246.00
Vapor Pressure (mmHg@25.00 °C) 0.0057
Vapor Density (Air =1) 3.66
Fraction Csp3 1.00
LogP -1.012
iLOGP 1.48
XLOGP3 -1.29
WLOGP -1.01
MLOGP -1.06
ESOL Log S 0.58
ESOL Solubility (mg/ml) 402
ESOL Solubility (mol/l) 3.79
ESOL Class: esol_class Highly soluble
Ali Log S 0.74
Ali Solubility (mg/ml) 588
Ali Solubility (mol/l) 5.55
Ali Class Highly soluble
Silicos-IT LogSw -0.02
Silicos-IT Solubility (mg/ml) 101
Silicos-IT Solubility (mol/l) 0.95
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.86
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.452
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.292
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