CAS RN: 55963-78-5
POLYANETHOLESULFONIC ACID SODIUM
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS55963-78-5
- Purity/Analytical Methods: >99.0%
55963-78-5 / sodium;1-methoxy-4-prop-1-enylbenzene;sulfite
Basic Information
CAS
55963-78-5
Multi CAS
Yes
Molecular Formula
C10H12NAO4S
Molecular Weight
251.260000
Exact Mass
251.035399
InChI
InChI=1S/C10H12O.Na.H2O3S/c1-3-4-9-5-7-10(11-2)8-6-9;;1-4(2)3/h3-8H,1-2H3;;(H2,1,2,3)/q;+1;/p-2
InChIKey
JKJBFNAERWARKW-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
57.4
TPSA
72.42
LogP / Solubility
WLOGP
-1.27
MLOGP
-1.11
XLogP3
-1.27
Consensus LogP
-1.22
Log S (ESOL)
-0.74
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.48
Class (SILICOS-IT)
Very 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)
-5.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 55970-06-4 3H-BENZO[E]INDOLE-2-CARBOXYLIC ACID METHYL ESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB3734728.gif)
