CAS RN: 28699-96-9
Indigotetrasulfonic Acid Tetrapotassium Salt
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock2 grade groups
- Product code: ICTI0019
- Purity/Analytical Methods: >90.0%(HPLC)
28699-96-9 / tetrapotassium;2-(3-hydroxy-5,7-disulfonato-1H-indol-2-yl)-3-oxoindole-5,7-disulfonate
Basic Information
CAS
28699-96-9
Multi CAS
Yes
Molecular Formula
C16H6K4N2O14S4
Molecular Weight
734.900000
Exact Mass
733.725014
InChI
InChI=1S/C16H10N2O14S4.4K/c19-15-7-1-5(33(21,22)23)3-9(35(27,28)29)11(7)17-13(15)14-16(20)8-2-6(34(24,25)26)4-10(12(8)18-14)36(30,31)32;;;;/h1-4,17,19H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;;/q;4*+1/p-4
InChIKey
YWCAPYLKURBDGO-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
15
Rotatable bonds
5
H-bond acceptors
15
H-bond donors
2
Molar refractivity
108.79
TPSA
294.25
LogP / Solubility
WLOGP
-13.18
MLOGP
-11.53
XLogP3
-13.18
Consensus LogP
-12.63
Log S (ESOL)
3.96
Class (ESOL)
Highly soluble
Log S (Ali)
3.93
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.9
Class (SILICOS-IT)
Highly 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)
-16.56
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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