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CAS 6473-13-8 DIRECT BLACK 22 molecular structure lightbox
CAS RN: 6473-13-8

DIRECT BLACK 22

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  • Product code: starshine_CAS6473-13-8
  • Purity/Analytical Methods: >99.0%
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6473-13-8 / trisodium;6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-2-sulfonatoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate

Standard CAS: 6473-13-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
6473-13-8
Multi CAS
Yes
Molecular Formula
C44H32N13NA3O11S3
Molecular Weight
1084.000000
Exact Mass
1083.119945
InChI
InChI=1S/C44H35N13O11S3.3Na/c45-24-3-12-35(33(47)17-24)54-51-28-5-1-22-15-39(70(63,64)65)41(43(58)31(22)19-28)56-50-27-9-7-26(8-10-27)49-37-14-11-30(21-38(37)69(60,61)62)53-57-42-40(71(66,67)68)16-23-2-6-29(20-32(23)44(42)59)52-55-36-13-4-25(46)18-34(36)48;;;/h1-21,49,58-59H,45-48H2,(H,60,61,62)(H,63,64,65)(H,66,67,68);;;/q;3*+1/p-3
InChIKey
QTFHTNFVUCUDIR-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
44
Rotatable bonds
13
H-bond acceptors
24
H-bond donors
7
Molar refractivity
258.52
TPSA
427.05

LogP / Solubility

WLOGP
0.86
MLOGP
0.87
XLogP3
0.86
Consensus LogP
0.86
Log S (ESOL)
-6.69
Class (ESOL)
Insoluble
Log S (Ali)
-9.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-8.72

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
6.5

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