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CAS 856661-92-2 BIOTIN-X NITRILOTRIACETIC ACID, TRIPOTASSIUM SALT molecular structure lightbox
CAS RN: 856661-92-2

BIOTIN-X NITRILOTRIACETIC ACID, TRIPOTASSIUM SALT

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Batchno.20260319 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS856661-92-2
  • Purity/Analytical Methods: >99.0%
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856661-92-2 / tripotassium;(2S)-6-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-2-[bis(carboxylatomethyl)amino]hexanoate

Standard CAS: 856661-92-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
856661-92-2
Multi CAS
Yes
Molecular Formula
C26H40K3N5O9S
Molecular Weight
716.000000
Exact Mass
715.145794
InChI
InChI=1S/C26H43N5O9S.3K/c32-20(28-13-7-5-8-18(25(38)39)31(14-22(34)35)15-23(36)37)10-2-1-6-12-27-21(33)11-4-3-9-19-24-17(16-41-19)29-26(40)30-24;;;/h17-19,24H,1-16H2,(H,27,33)(H,28,32)(H,34,35)(H,36,37)(H,38,39)(H2,29,30,40);;;/q;3*+1/p-3/t17-,18-,19-,24-;;;/m0.../s1
InChIKey
MKLSOXPHWHEJPK-RCFQCEFGSA-K

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.77
Rotatable bonds
22
H-bond acceptors
11
H-bond donors
4
Molar refractivity
142.68
TPSA
222.96

LogP / Solubility

WLOGP
-12.39
MLOGP
-10.84
XLogP3
-12.39
Consensus LogP
-11.87
Log S (ESOL)
4.98
Class (ESOL)
Highly soluble
Log S (Ali)
3.52
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.33
Class (SILICOS-IT)
Highly soluble

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)
-15.89

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
6

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