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CAS 206752-32-1 AZOMETHIN-H MONOSODIUM SALT HYDRATE molecular structure lightbox
CAS RN: 206752-32-1

AZOMETHIN-H MONOSODIUM SALT HYDRATE

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  • Product code: starshine_CAS206752-32-1
  • Purity/Analytical Methods: >99.0%
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206752-32-1 / sodium;5-hydroxy-4-[(2-hydroxyphenyl)methylideneamino]-7-sulfonaphthalene-2-sulfonate;hydrate

Standard CAS: 206752-32-1 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
206752-32-1
Multi CAS
No
Molecular Formula
C17H14NNaO9S2
Molecular Weight
463.400000
Exact Mass
463.000768
SMILES
C1=CC=C(C(=C1)C=NC2=C3C(=CC(=C2)S(=O)(=O)[O-])C=C(C=C3O)S(=O)(=O)O)O.O.[Na+]
InChI
InChI=1S/C17H13NO8S2.Na.H2O/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14;;/h1-9,19-20H,(H,21,22,23)(H,24,25,26);;1H2/q;+1;/p-1
InChIKey
AAIGDXDVSZJVSW-UHFFFAOYSA-M

Physical Properties

Physical Description
Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
16
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
3
Molar refractivity
102.37
TPSA
195.89

LogP / Solubility

WLOGP
-1.67
MLOGP
-1.44
XLogP3
-1.67
Consensus LogP
-1.59
Log S (ESOL)
-1.79
Class (ESOL)
Soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.77
Class (SILICOS-IT)
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)
-6.73

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
2.5

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