CAS RN: 1430408-09-5
Dibenzocyclooctyne-S-S-PEG3-Biotin
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250709 | 5mg | Out of stock | Inquiry |
- Product code: ICTD5552
- Purity/Analytical Methods: >90.0%(HPLC)
1430408-09-5 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[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]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Basic Information
CAS
1430408-09-5
Multi CAS
No
Molecular Formula
C42H56N6O8S3
Molecular Weight
869.100000
Exact Mass
868.332176
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCNC(=O)CCSSCCNC(=O)CCC(=O)N3CC4=CC=CC=C4C#CC5=CC=CC=C53)NC(=O)N2
InChI
InChI=1S/C42H56N6O8S3/c49-37(12-6-5-11-36-41-34(30-57-36)46-42(53)47-41)43-18-21-54-23-25-56-26-24-55-22-19-44-39(51)17-27-58-59-28-20-45-38(50)15-16-40(52)48-29-33-9-2-1-7-31(33)13-14-32-8-3-4-10-35(32)48/h1-4,7-10,34,36,41H,5-6,11-12,15-30H2,(H,43,49)(H,44,51)(H,45,50)(H2,46,47,53)/t34-,36-,41-/m0/s1
InChIKey
ZJVGOGQIAYMKAS-MZOCQUDTSA-N
Computed Properties
Structural Parameters
Heavy atom count
59
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
27
H-bond acceptors
11
H-bond donors
5
Molar refractivity
234.26
TPSA
176.43
LogP / Solubility
WLOGP
3.61
MLOGP
3.26
XLogP3
1.4
Consensus LogP
2.76
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-9.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.54
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.46
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
6.5
