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CAS 2228857-38-1 DBCO-PEG1-acid molecular structure lightbox
CAS RN: 2228857-38-1

DBCO-PEG1-acid

  • Product code: SSC-108186
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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: 0.1g
  • 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 2228857-38-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

2228857-38-1 / 3-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]propanoic acid

Standard CAS: 2228857-38-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2228857-38-1
Multi CAS
No
Molecular Formula
C24H24N2O5
Molecular Weight
420.500000
Exact Mass
420.168522
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCC(=O)O
InChI
InChI=1S/C24H24N2O5/c27-22(25-14-16-31-15-13-24(29)30)11-12-23(28)26-17-20-7-2-1-5-18(20)9-10-19-6-3-4-8-21(19)26/h1-8H,11-17H2,(H,25,27)(H,29,30)
InChIKey
WQWOQNUZPXTECB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
115.37
TPSA
95.94

LogP / Solubility

WLOGP
2.32
MLOGP
2.07
XLogP3
1.4
Consensus LogP
1.93
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.4
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64

Drug-likeness / Medicinal Chemistry

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

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