CAS RN: 194041-66-2
SULFO-NHS-LC-LC-BIOTIN
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS194041-66-2
- Purity/Analytical Methods: >99.0%
194041-66-2 / SULFO-NHS-LC-LC-BIOTIN
Basic Information
CAS
194041-66-2
Multi CAS
No
Molecular Formula
C26H41N5NaO10S2
Molecular Weight
670.800000
Exact Mass
670.219254
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)ON3C(=O)CC(C3=O)S(=O)(=O)O)NC(=O)N2.[Na]
InChI
InChI=1S/C26H41N5O10S2.Na/c32-20(27-14-8-2-4-12-23(35)41-31-22(34)15-19(25(31)36)43(38,39)40)10-3-1-7-13-28-21(33)11-6-5-9-18-24-17(16-42-18)29-26(37)30-24;/h17-19,24H,1-16H2,(H,27,32)(H,28,33)(H2,29,30,37)(H,38,39,40);/t17-,18-,19?,24-;/m0./s1
InChIKey
RWNPTJCDHAXLGI-BJPAGVOZSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Fraction Csp3
0.77
Rotatable bonds
19
H-bond acceptors
10
H-bond donors
5
Molar refractivity
160.57
TPSA
217.38
LogP / Solubility
WLOGP
0.16
MLOGP
0.2
XLogP3
0.16
Consensus LogP
0.17
Log S (ESOL)
-2.84
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.43
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)
-6.7
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
6
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