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CAS RN: 9032-42-2

METHYL HYDROXYETHYLCELLULOSE

  • Product code: BeautyPersonalHomeCare-8245
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9032-42-2 / ethane-1,2-diol;(2S,3R,4R,5S,6R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol;(2S,3S,4R,5S,6S)-2,3,4-trimethoxy-6-(methoxymethyl)-5-[(2R,3S,4R,5S,6S)-3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxyoxane

Standard CAS: 9032-42-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
9032-42-2
Multi CAS
Yes
Molecular Formula
C34H66O24
Molecular Weight
858.900000
Exact Mass
858.394403
InChI
InChI=1S/C20H38O11.C12H22O11.C2H6O2/c1-21-9-11-13(23-3)15(24-4)18(27-7)20(30-11)31-14-12(10-22-2)29-19(28-8)17(26-6)16(14)25-5;13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;3-1-2-4/h11-20H,9-10H2,1-8H3;3-20H,1-2H2;3-4H,1-2H2/t11-,12-,13-,14-,15+,16+,17-,18-,19-,20+;3-,4-,5-,6+,7-,8-,9-,10-,11-,12+;/m00./s1
InChIKey
JTWZVKMWOCBJEV-KLLFFGQPSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Fraction Csp3
1
Rotatable bonds
17
H-bond acceptors
24
H-bond donors
10
Molar refractivity
189.73
TPSA
331.52

LogP / Solubility

WLOGP
-6.59
MLOGP
-5.72
XLogP3
-6.59
Consensus LogP
-6.3
Log S (ESOL)
0.11
Class (ESOL)
Highly soluble
Log S (Ali)
-1.84
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.81
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-12.64

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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