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CAS 2353409-99-9 DBCO-PEG9-amine molecular structure lightbox
CAS RN: 2353409-99-9

DBCO-PEG9-amine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260513 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2353409-99-9
  • Purity/Analytical Methods: >99.0%
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2353409-99-9 / N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanamide

Standard CAS: 2353409-99-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2353409-99-9
Multi CAS
No
Molecular Formula
C39H57N3O11
Molecular Weight
743.900000
Exact Mass
743.399310
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN
InChI
InChI=1S/C39H57N3O11/c40-13-15-45-17-19-47-21-23-49-25-27-51-29-31-53-32-30-52-28-26-50-24-22-48-20-18-46-16-14-41-38(43)11-12-39(44)42-33-36-7-2-1-5-34(36)9-10-35-6-3-4-8-37(35)42/h1-8H,11-33,40H2,(H,41,43)
InChIKey
ONUWAJBCFPYIFM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
32
H-bond acceptors
12
H-bond donors
2
Molar refractivity
198.72
TPSA
158.5

LogP / Solubility

WLOGP
1.94
MLOGP
1.77
XLogP3
-0.2
Consensus LogP
1.17
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.06
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.94
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)
-5.88

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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