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CAS 182228-46-2 2-Ethyl-3-methylmaleimide N-β-D-glucopyranoside molecular structure lightbox
CAS RN: 182228-46-2

2-Ethyl-3-methylmaleimide N-β-D-glucopyranoside

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260124 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS182228-46-2
  • Purity/Analytical Methods: >99.0%
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182228-46-2 / 3-ethyl-4-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrrole-2,5-dione

Standard CAS: 182228-46-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
182228-46-2
Multi CAS
No
Molecular Formula
C13H19NO7
Molecular Weight
301.290000
Exact Mass
301.116152
SMILES
CCC1=C(C(=O)N(C1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C
InChI
InChI=1S/C13H19NO7/c1-3-6-5(2)11(19)14(12(6)20)13-10(18)9(17)8(16)7(4-15)21-13/h7-10,13,15-18H,3-4H2,1-2H3/t7-,8-,9+,10-,13-/m1/s1
InChIKey
IPUNBNMYMPOIEC-OAZVDXGHSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.69
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
4
Molar refractivity
68.61
TPSA
127.53

LogP / Solubility

WLOGP
-2.12
MLOGP
-1.85
XLogP3
-1.5
Consensus LogP
-1.82
Log S (ESOL)
-0.18
Class (ESOL)
Very soluble
Log S (Ali)
-0.5
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.22
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
5

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