CAS RN: 5412-82-8
Sodium 7-Amino-2-naphthalenesulfonate
Product Availability
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2 package records2 with current stock1 grade group
- Product code: ICTA0355
- Purity/Analytical Methods: >70.0%(N)
5412-82-8 / sodium 7-aminonaphthalene-2-sulfonate
Basic Information
CAS
5412-82-8
Multi CAS
Yes
Molecular Formula
C10H8NNAO3S
Molecular Weight
245.230000
Exact Mass
245.012259
InChI
InChI=1S/C10H9NO3S.Na/c11-9-3-1-7-2-4-10(15(12,13)14)6-8(7)5-9;/h1-6H,11H2,(H,12,13,14);/q;+1/p-1
InChIKey
BFGOSNKRBCAENG-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
56.32
TPSA
83.22
LogP / Solubility
WLOGP
-1.67
MLOGP
-1.46
XLogP3
-1.67
Consensus LogP
-1.6
Log S (ESOL)
-0.7
Class (ESOL)
Very soluble
Log S (Ali)
-0.37
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.01
Class (SILICOS-IT)
Highly 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)
-5.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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