CAS RN: 74543-21-8
sodium hydrogen 4-aminoazobenzene-3,4′-disulphonate
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS74543-21-8
- Purity/Analytical Methods: >99.0%
74543-21-8 / sodium 4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate
Basic Information
CAS
74543-21-8
Multi CAS
Yes
Molecular Formula
C12H10N3NAO6S2
Molecular Weight
379.300000
Exact Mass
378.990872
InChI
InChI=1S/C12H11N3O6S2.Na/c13-11-6-3-9(7-12(11)23(19,20)21)15-14-8-1-4-10(5-2-8)22(16,17)18;/h1-7H,13H2,(H,16,17,18)(H,19,20,21);/q;+1/p-1
InChIKey
YXKNHTSZQIOQDP-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
79.25
TPSA
162.31
LogP / Solubility
WLOGP
-1.16
MLOGP
-1
XLogP3
-1.16
Consensus LogP
-1.11
Log S (ESOL)
-1.57
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.64
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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