CAS RN: 2100306-76-9
N-(Azido-PEG3)-N-Biotin-PEG4-methyl ester
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2100306-76-9
- Purity/Analytical Methods: >99.0%
2100306-76-9 / methyl 3-[2-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
Basic Information
CAS
2100306-76-9
Multi CAS
No
Molecular Formula
C30H54N6O11S
Molecular Weight
706.900000
Exact Mass
706.357128
SMILES
COC(=O)CCOCCOCCOCCOCCN(CCOCCOCCOCCN=[N+]=[N-])C(=O)CCCC[C@@H]1[C@H]2[C@@H](CS1)NC(=O)N2
InChI
InChI=1S/C30H54N6O11S/c1-40-28(38)6-10-41-14-18-45-22-23-47-21-17-44-13-9-36(8-12-43-16-20-46-19-15-42-11-7-32-35-31)27(37)5-3-2-4-26-29-25(24-48-26)33-30(39)34-29/h25-26,29H,2-24H2,1H3,(H2,33,34,39)/t25-,26-,29-/m1/s1
InChIKey
ZZZFELOBFYPAJE-WWPJHQMMSA-N
Computed Properties
Structural Parameters
Heavy atom count
48
Fraction Csp3
0.9
Rotatable bonds
32
H-bond acceptors
13
H-bond donors
2
Molar refractivity
176.92
TPSA
201.11
LogP / Solubility
WLOGP
1.53
MLOGP
1.41
Consensus LogP
0.98
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.95
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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N-(Amino-PEG4)-N-Biotin-PEG4-acid
- CAS RN: 2100306-84-9
- Product Code: starshine_CAS2100306-84-9
- Purity/Analytical method: >99.0%
