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CAS 2250216-91-0 Mal-PEG5-COOtBu molecular structure lightbox
CAS RN: 2250216-91-0

Mal-PEG5-COOtBu

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260322 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2250216-91-0
  • Purity/Analytical Methods: >99.0%
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2250216-91-0 / tert-butyl 3-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 2250216-91-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2250216-91-0
Multi CAS
No
Molecular Formula
C21H35NO9
Molecular Weight
445.500000
Exact Mass
445.231182
SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCN1C(=O)C=CC1=O
InChI
InChI=1S/C21H35NO9/c1-21(2,3)31-20(25)6-8-26-10-12-28-14-16-30-17-15-29-13-11-27-9-7-22-18(23)4-5-19(22)24/h4-5H,6-17H2,1-3H3
InChIKey
SSYMERMYTUXSGR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Fraction Csp3
0.76
Rotatable bonds
18
H-bond acceptors
9
Molar refractivity
110.42
TPSA
109.83

LogP / Solubility

WLOGP
0.73
MLOGP
0.67
XLogP3
-0.4
Consensus LogP
0.33
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-5.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
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)
-4.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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