CAS RN: 192575-19-2
PPADS TETRASODIUM SALT
Product Availability
Choose a grade to view its available package options.
2 package records1 with current stock2 grade groups
- Product code: starshine_CAS192575-19-2
- Purity/Analytical Methods: >99.0%
192575-19-2 / tetrasodium;4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate
Basic Information
CAS
192575-19-2
Multi CAS
No
Molecular Formula
C14H10N3Na4O12PS2
Molecular Weight
599.300000
Exact Mass
598.903429
SMILES
CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])COP(=O)([O-])[O-])C=O)O.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C14H14N3O12PS2.4Na/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28;;;;/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28);;;;/q;4*+1/p-4
InChIKey
KURWUCJJNVPCHT-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
8
H-bond acceptors
15
H-bond donors
1
Molar refractivity
94.97
TPSA
261.73
LogP / Solubility
WLOGP
-12.51
MLOGP
-10.96
XLogP3
-12.51
Consensus LogP
-11.99
Log S (ESOL)
4.61
Class (ESOL)
Highly soluble
Log S (Ali)
4.56
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.87
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)
-15.26
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
4
Customers Also Viewed
-
BIIL-260 hydrochloride
- CAS RN: 192581-24-1
- Product Code: starshine_CAS192581-24-1
- Purity/Analytical method: >99.0%
-
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, tris(1,1-diMethylethyl) phenylMethyl ester
- CAS RN: 192635-89-5
- Product Code: SSC-090104
-
-
-
-
![CAS 192642-77-6 5-BROMO-1,2,3-TRIAZOLO[1,5-A]PYRIDINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/192642-77-6.gif)
![CAS 192642-82-3 6-broMo-[1,2,3]triazolo[1,5-a]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/192642-82-3.gif)
