CAS RN: 1870899-46-9
Azadibenzocyclooctyne-PEG4-acid
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250821 | 25mg | Out of stock | Inquiry |
- Product code: starshine_CAS1870899-46-9
- Purity/Analytical Methods: >99.0%
1870899-46-9 / 3-[2-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
Basic Information
CAS
1870899-46-9
Multi CAS
No
Molecular Formula
C32H40N2O9
Molecular Weight
596.700000
Exact Mass
596.273381
SMILES
C1C2=CC=CC=C2C#CC3=CC=CC=C3N1C(=O)CCNC(=O)CCOCCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C32H40N2O9/c35-30(12-15-39-17-19-41-21-23-43-24-22-42-20-18-40-16-13-32(37)38)33-14-11-31(36)34-25-28-7-2-1-5-26(28)9-10-27-6-3-4-8-29(27)34/h1-8H,11-25H2,(H,33,35)(H,37,38)
InChIKey
IBWIRDQMNBYUPH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
12
Fraction Csp3
0.47
Rotatable bonds
21
H-bond acceptors
8
H-bond donors
2
Molar refractivity
158.65
TPSA
132.86
LogP / Solubility
WLOGP
2.39
MLOGP
2.15
XLogP3
0.8
Consensus LogP
1.78
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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