[email protected]
CAS 2183440-36-8 APN-C3-PEG4-alkyne molecular structure lightbox
CAS RN: 2183440-36-8

APN-C3-PEG4-alkyne

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260206 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2183440-36-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

2183440-36-8 / N-[4-(2-cyanoethynyl)phenyl]-4-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoylamino]butanamide

Standard CAS: 2183440-36-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2183440-36-8
Multi CAS
No
Molecular Formula
C25H31N3O6
Molecular Weight
469.500000
Exact Mass
469.221286
SMILES
C#CCOCCOCCOCCOCCC(=O)NCCCC(=O)NC1=CC=C(C=C1)C#CC#N
InChI
InChI=1S/C25H31N3O6/c1-2-14-31-16-18-33-20-21-34-19-17-32-15-11-24(29)27-13-4-6-25(30)28-23-9-7-22(8-10-23)5-3-12-26/h1,7-10H,4,6,11,13-21H2,(H,27,29)(H,28,30)
InChIKey
RDAQOUAJNYKTCK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
6
Fraction Csp3
0.48
Rotatable bonds
18
H-bond acceptors
7
H-bond donors
2
Molar refractivity
126.53
TPSA
118.91

LogP / Solubility

WLOGP
1.49
MLOGP
1.34
XLogP3
0.5
Consensus LogP
1.11
Log S (ESOL)
-2.63
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-4.53

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

Customers Also Viewed

Get In Touch

Contact Us