CAS RN: 1260247-51-5
Biotin-PEG4-S-S-NHS
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1260247-51-5
- Purity/Analytical Methods: >99.0%
1260247-51-5 / (2,5-dioxopyrrolidin-1-yl) 3-[2-[3-[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]propanoylamino]ethyldisulfanyl]propanoate
Basic Information
CAS
1260247-51-5
Multi CAS
No
Molecular Formula
C30H49N5O11S3
Molecular Weight
751.900000
Exact Mass
751.259071
SMILES
C1CC(=O)N(C1=O)OC(=O)CCSSCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3
InChI
InChI=1S/C30H49N5O11S3/c36-24(4-2-1-3-23-29-22(21-47-23)33-30(41)34-29)31-9-12-43-14-16-45-18-17-44-15-13-42-11-7-25(37)32-10-20-49-48-19-8-28(40)46-35-26(38)5-6-27(35)39/h22-23,29H,1-21H2,(H,31,36)(H,32,37)(H2,33,34,41)/t22-,23-,29-/m0/s1
InChIKey
QEVJWOMRMWJABZ-BOSRLCDASA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Fraction Csp3
0.8
Rotatable bonds
28
H-bond acceptors
14
H-bond donors
4
Molar refractivity
184.58
TPSA
199.93
LogP / Solubility
WLOGP
0.78
MLOGP
0.75
XLogP3
-1.6
Consensus LogP
-0.02
Log S (ESOL)
-3.15
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.55
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)
-6.75
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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