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CAS 2183440-32-4 APN-C3-PEG4-azide molecular structure lightbox
CAS RN: 2183440-32-4

APN-C3-PEG4-azide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260328 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2183440-32-4
  • Purity/Analytical Methods: >99.0%
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2183440-32-4 / 4-[3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[4-(2-cyanoethynyl)phenyl]butanamide

Standard CAS: 2183440-32-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2183440-32-4
Multi CAS
No
Molecular Formula
C24H32N6O6
Molecular Weight
500.500000
Exact Mass
500.238333
SMILES
C1=CC(=CC=C1C#CC#N)NC(=O)CCCNC(=O)CCOCCOCCOCCOCCN=[N+]=[N-]
InChI
InChI=1S/C24H32N6O6/c25-10-1-3-21-5-7-22(8-6-21)29-24(32)4-2-11-27-23(31)9-13-33-15-17-35-19-20-36-18-16-34-14-12-28-30-26/h5-8H,2,4,9,11-20H2,(H,27,31)(H,29,32)
InChIKey
JKVJRGOKGCBEJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
20
H-bond acceptors
8
H-bond donors
2
Molar refractivity
131.71
TPSA
167.67

LogP / Solubility

WLOGP
2.16
MLOGP
1.94
XLogP3
1.3
Consensus LogP
1.8
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.11
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)
-4.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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