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Hydroxyethylcellulose

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Hydroxyethylcellulose
IUPAC Name: 1-[[3,4,5-tris(2-hydroxypropoxy)-6-[4,5,6-tris(2-hydroxypropoxy)-2-(2-hydroxypropoxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]propan-2-ol
Molecular Formula: C29H52O21
SMILES: CC(COCC1C(C(C(C(O1)OC2C(OC(C(C2OCC(C)O)OCC(C)O)OCC(C)O)COCC(C)O)OCC(C)O)OCC(C)O)OCC(C)O)O
Inchi: 1S/C36H70O19/c1-19(37)9-45-17-27-29(47-11-21(3)39)31(48-12-22(4)40)34(51-15-25(7)43)36(54-27)55-30-28(18-46-10-20(2)38)53-35(52-16-26(8)44)33(50-14-24(6)42)32(30)49-13-23(5)41/h19-44H,9-18H2,1-8H3
Inchi Key: DFJVHKAPIXJTSC-UHFFFAOYSA-N
Cas No: 9004-62-0

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 4327536
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 344.10
Mass (g/mol) 806.451
Molar Refractivity 27.31
Net Charge
HBD
HBA 4
Rt Bonds 3
Rings
TPSA 80.26
Hetero Atoms
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) Decomposes at 205 ºC
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.50
LogP
iLOGP 0.00
XLOGP3 -0.36
WLOGP -3.21
MLOGP -0.54
ESOL Log S -1.55
ESOL Solubility (mg/ml) 9.73
ESOL Solubility (mol/l) 0.028
ESOL Class: esol_class Very soluble
Ali Log S -0.86
Ali Solubility (mg/ml) 47.2
Ali Solubility (mol/l) 0.14
Ali Class Very soluble
Silicos-IT LogSw 0.83
Silicos-IT Solubility (mg/ml) 2310
Silicos-IT Solubility (mol/l) 6.71
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.65
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.616
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.177
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0