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Methylethylcellulose

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Methylethylcellulose
IUPAC Name: 2-[6-[4,5-diethoxy-2-(ethoxymethyl)-6-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
Molecular Formula: C29H54O16
SMILES: CCOCC1C(C(C(C(O1)OC)OCC)OCC)OC2C(C(C(C(O2)COC)OC3C(C(C(C(O3)CO)OC)O)O)OC)OC
Inchi: 1S/C29H54O16/c1-9-38-14-17-22(24(39-10-2)26(40-11-3)28(37-8)42-17)45-29-25(36-7)23(35-6)21(16(43-29)13-33-4)44-27-19(32)18(31)20(34-5)15(12-30)41-27/h15-32H,9-14H2,1-8H3
Inchi Key: QOWAMIUFBNBINS-UHFFFAOYSA-N
Cas No: 9004-59-5

Functional Group

Drug Likeness

Name Value
Lipinski Violations 2
Ghose Violations 4
Veber Violations 2
Egan Violations 1
Muegge Violations 5

Cross References

PubChem: 24832111
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 658.73
Mass (g/mol) 658.341
Molar Refractivity 152.77
Net Charge
HBD 3
HBA 16
Rt Bonds 18
Rings
TPSA 180.68
Hetero Atoms
Heavy Atoms 45
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 1.00
LogP
iLOGP 3.70
XLOGP3 -2.04
WLOGP -1.17
MLOGP -3.82
ESOL Log S -1.45
ESOL Solubility (mg/ml) 23.3
ESOL Solubility (mol/l) 0.035
ESOL Class: esol_class Very soluble
Ali Log S -1.23
Ali Solubility (mg/ml) 38.9
Ali Solubility (mol/l) 0.06
Ali Class Very soluble
Silicos-IT LogSw -0.63
Silicos-IT Solubility (mg/ml) 154
Silicos-IT Solubility (mol/l) 0.23
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -11.77
Bioavailability Score 0.17
Caco2 0
Human Intestinal Absorption 0
Plasm Protein Binding 0.668
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.298
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 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0