CAS RN: 6416-66-6
Tracid Brilliant Red B
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5 package records0 with current stock1 grade group
- Product code: starshine_CAS6416-66-6
- Purity/Analytical Methods: >99.0%
6416-66-6 / disodium;3-[(5-chloro-2-phenoxyphenyl)diazenyl]-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonate
Basic Information
CAS
6416-66-6
Multi CAS
Yes
Molecular Formula
C29H20CLN3NA2O10S3
Molecular Weight
748.100000
Exact Mass
746.979474
InChI
InChI=1S/C29H22ClN3O10S3.2Na/c1-17-7-10-21(11-8-17)44(35,36)33-24-16-22(45(37,38)39)13-18-14-26(46(40,41)42)28(29(34)27(18)24)32-31-23-15-19(30)9-12-25(23)43-20-5-3-2-4-6-20;;/h2-16,33-34H,1H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
InChIKey
XDBZPHDFHYZHNG-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
48
Aromatic heavy atom count
28
Fraction Csp3
0.03
Rotatable bonds
9
H-bond acceptors
12
H-bond donors
2
Molar refractivity
165.67
TPSA
214.75
LogP / Solubility
WLOGP
0.33
MLOGP
0.36
XLogP3
0.33
Consensus LogP
0.34
Log S (ESOL)
-4.53
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.93
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.05
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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