CAS RN: 2302-96-7
Acid Red 13
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2 package records1 with current stock1 grade group
- Product code: ICTA1243
2302-96-7 / disodium;6-hydroxy-5-[(4-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
Basic Information
CAS
2302-96-7
Multi CAS
No
Molecular Formula
C20H12N2Na2O7S2
Molecular Weight
502.400000
Exact Mass
501.988132
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N=NC3=C(C=CC4=C3C=CC(=C4)S(=O)(=O)[O-])O.[Na+].[Na+]
InChI
InChI=1S/C20H14N2O7S2.2Na/c23-18-9-5-12-11-13(30(24,25)26)6-7-14(12)20(18)22-21-17-8-10-19(31(27,28)29)16-4-2-1-3-15(16)17;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2
InChIKey
YCDHVKWTZBVDKD-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
20
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
1
Molar refractivity
109.66
TPSA
159.35
LogP / Solubility
WLOGP
-2.07
MLOGP
-1.79
XLogP3
-2.07
Consensus LogP
-1.98
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-1.69
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)
-7.25
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
