CAS RN: 25641-18-3
AZOCARMINE G
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS25641-18-3
- Purity/Analytical Methods: >99.0%
25641-18-3 / sodium 7-phenyl-5-(4-sulfonatoanilino)benzo[a]phenazin-7-ium-6-sulfonate
Basic Information
CAS
25641-18-3
Multi CAS
Yes
Molecular Formula
C28H18N3NaO6S2
Molecular Weight
579.600000
Exact Mass
579.053472
InChI
InChI=1S/C28H19N3O6S2.Na/c32-38(33,34)20-16-14-18(15-17-20)29-26-22-11-5-4-10-21(22)25-27(28(26)39(35,36)37)31(19-8-2-1-3-9-19)24-13-7-6-12-23(24)30-25;/h1-17H,(H2,32,33,34,35,36,37);/q;+1/p-1
InChIKey
WORJHAQCTLEJBQ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
30
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
143.94
TPSA
143.2
LogP / Solubility
WLOGP
1.37
MLOGP
1.25
XLogP3
1.37
Consensus LogP
1.33
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.3
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.17
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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