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CAS 1255942-05-2 N-(6-aminocaproyl)azadibenzocyclooctyne molecular structure lightbox
CAS RN: 1255942-05-2

N-(6-aminocaproyl)azadibenzocyclooctyne

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260406 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1255942-05-2
  • Purity/Analytical Methods: >99.0%
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1255942-05-2 / 6-amino-1-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)hexan-1-one

Standard CAS: 1255942-05-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1255942-05-2
Multi CAS
No
Molecular Formula
C21H22N2O
Molecular Weight
318.400000
Exact Mass
318.173213
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCCCCN
InChI
InChI=1S/C21H22N2O/c22-15-7-1-2-12-21(24)23-16-19-10-4-3-8-17(19)13-14-18-9-5-6-11-20(18)23/h3-6,8-11H,1-2,7,12,15-16,22H2
InChIKey
OXFFLWMTSXVZQW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
97.58
TPSA
46.33

LogP / Solubility

WLOGP
3.45
MLOGP
3.05
XLogP3
2.9
Consensus LogP
3.13
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.19
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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