CAS RN: 1934296-88-4
Biotin-PEG12-NHS ester
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS1934296-88-4
- Purity/Analytical Methods: >99.0%
1934296-88-4 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
1934296-88-4
Multi CAS
No
Molecular Formula
C41H72N4O18S
Molecular Weight
941.100000
Exact Mass
940.456233
SMILES
C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
InChI
InChI=1S/C41H72N4O18S/c46-36(4-2-1-3-35-40-34(33-64-35)43-41(50)44-40)42-8-10-52-12-14-54-16-18-56-20-22-58-24-26-60-28-30-62-32-31-61-29-27-59-25-23-57-21-19-55-17-15-53-13-11-51-9-7-39(49)63-45-37(47)5-6-38(45)48/h34-35,40H,1-33H2,(H,42,46)(H2,43,44,50)/t34-,35-,40-/m0/s1
InChIKey
WOLXSUFTTIRQOU-BVCQTOFBSA-N
Computed Properties
Structural Parameters
Heavy atom count
64
Fraction Csp3
0.88
Rotatable bonds
45
H-bond acceptors
19
H-bond donors
3
Molar refractivity
228.59
TPSA
244.67
LogP / Solubility
WLOGP
0.02
MLOGP
0.11
XLogP3
-2.7
Consensus LogP
-0.86
Log S (ESOL)
-2.72
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.44
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
5.5
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