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Polysorbate 20

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Polysorbate 20
IUPAC Name: 2-[2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-
Molecular Formula: C6H6O6
SMILES: CCCCCCCCCCCC(=O)OCCOCC(C1C(C(CO1)OCCO)OCCO)OCCO
Inchi: 1S/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3
Inchi Key: HMFKFHLTUCJZJO-UHFFFAOYSA-N
Cas No: 9005-64-5

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 443314
Zinc: ZINC8445711
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 174.11
Mass (g/mol) 522.34
Molar Refractivity 35.80
Net Charge
HBD 3
HBA 6
Rt Bonds 4
Rings 1
TPSA 111.90
Hetero Atoms 10
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 1.998
iLOGP 0.02
XLOGP3 -0.97
WLOGP -0.44
MLOGP -0.77
ESOL Log S -0.04
ESOL Solubility (mg/ml) 157
ESOL Solubility (mol/l) 0.903
ESOL Class: esol_class Very soluble
Ali Log S -0.89
Ali Solubility (mg/ml) 22.2
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw 1.51
Silicos-IT Solubility (mg/ml) 5600
Silicos-IT Solubility (mol/l) 32.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.05
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.693
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.854
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 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0