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CAS 1818294-32-4 SPDP-PEG6-NHS ester molecular structure lightbox
CAS RN: 1818294-32-4

SPDP-PEG6-NHS ester

  • Product code: SSC-082644
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1818294-32-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shenzhen Inquiry

1818294-32-4 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[3-(pyridin-2-yldisulfanyl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

Standard CAS: 1818294-32-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1818294-32-4
Multi CAS
No
Molecular Formula
C27H41N3O11S2
Molecular Weight
647.800000
Exact Mass
647.218251
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCSSC2=CC=CC=N2
InChI
InChI=1S/C27H41N3O11S2/c31-23(7-22-42-43-24-3-1-2-8-29-24)28-9-11-36-13-15-38-17-19-40-21-20-39-18-16-37-14-12-35-10-6-27(34)41-30-25(32)4-5-26(30)33/h1-3,8H,4-7,9-22H2,(H,28,31)
InChIKey
KOEOEXUDNQGULJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
27
H-bond acceptors
14
H-bond donors
1
Molar refractivity
156.89
TPSA
161.05

LogP / Solubility

WLOGP
1.43
MLOGP
1.31
XLogP3
-1
Consensus LogP
0.58
Log S (ESOL)
-3.08
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-8.29
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.66

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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