CAS RN: 1646619-56-8
Biotin-PEG11-Mal
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1646619-56-8
- Purity/Analytical Methods: >99.0%
1646619-56-8 / 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
Basic Information
CAS
1646619-56-8
Multi CAS
No
Molecular Formula
C41H71N5O16S
Molecular Weight
922.100000
Exact Mass
921.461652
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)NC(=O)N2
InChI
InChI=1S/C41H71N5O16S/c47-36(4-2-1-3-35-40-34(33-63-35)44-41(51)45-40)42-8-11-52-13-15-54-17-19-56-21-23-58-25-27-60-29-31-62-32-30-61-28-26-59-24-22-57-20-18-55-16-14-53-12-9-43-37(48)7-10-46-38(49)5-6-39(46)50/h5-6,34-35,40H,1-4,7-33H2,(H,42,47)(H,43,48)(H2,44,45,51)/t34-,35-,40-/m0/s1
InChIKey
FMIDVLYXFRCQAD-BVCQTOFBSA-N
Computed Properties
Structural Parameters
Heavy atom count
63
Fraction Csp3
0.83
Rotatable bonds
44
H-bond acceptors
17
H-bond donors
4
Molar refractivity
229.46
TPSA
238.24
LogP / Solubility
WLOGP
-0.56
MLOGP
-0.4
XLogP3
-3
Consensus LogP
-1.32
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-6.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.47
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)
-8.74
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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