CAS RN: 6408-78-2
ACID BLUE 25
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS6408-78-2
- Purity/Analytical Methods: >99.0%
6408-78-2 / sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-sulfonate
Basic Information
CAS
6408-78-2
Multi CAS
Yes
Molecular Formula
C20H13N2NAO5S
Molecular Weight
416.400000
Exact Mass
416.044287
InChI
InChI=1S/C20H14N2O5S.Na/c21-18-15(28(25,26)27)10-14(22-11-6-2-1-3-7-11)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23;/h1-10,22H,21H2,(H,25,26,27);/q;+1/p-1
InChIKey
LIKZXCROQGHXTI-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
7
H-bond donors
2
Molar refractivity
101.85
TPSA
129.39
LogP / Solubility
WLOGP
-0.3
MLOGP
-0.24
XLogP3
-0.3
Consensus LogP
-0.28
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.75
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
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)
-5.48
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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