CAS RN: 56932-43-5
8-HYDROXY-7-(6-SULFO-2-NAPHTHYLAZO)-5-QUINOLINESULFONIC ACID DISODIUM SALT
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS56932-43-5
- Purity/Analytical Methods: >99.0%
56932-43-5 / disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate
Basic Information
CAS
56932-43-5
Multi CAS
Yes
Molecular Formula
C19H11N3NA2O7S2
Molecular Weight
503.400000
Exact Mass
502.983381
InChI
InChI=1S/C19H13N3O7S2.2Na/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13;;/h1-10,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKey
IFVGQKHFUZRWNA-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
20
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
1
Molar refractivity
107.46
TPSA
172.24
LogP / Solubility
WLOGP
-2.67
MLOGP
-2.32
XLogP3
-2.67
Consensus LogP
-2.55
Log S (ESOL)
-1.46
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.19
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)
-7.69
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
3
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