CAS RN: 1357164-52-3
Intermediate
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1357164-52-3
- Purity/Analytical Methods: >99.0%
1357164-52-3 / sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
Basic Information
CAS
1357164-52-3
Multi CAS
No
Molecular Formula
C22H16FN4NaO3S
Molecular Weight
458.400000
Exact Mass
458.082484
SMILES
CC1=C(C=CC(=C1)F)C2=NC=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)[O-])N.[Na+]
InChI
InChI=1S/C22H17FN4O3S.Na/c1-13-10-14(23)6-8-16(13)19-9-7-15(12-25-19)26-27-20-11-21(31(28,29)30)17-4-2-3-5-18(17)22(20)24;/h2-12H,24H2,1H3,(H,28,29,30);/q;+1/p-1
InChIKey
OEEZHMGRDYLKGJ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
114.87
TPSA
120.83
LogP / Solubility
WLOGP
2.26
MLOGP
2.02
XLogP3
2.26
Consensus LogP
2.18
Log S (ESOL)
-4.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.95
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1357250-67-9 Stannane, 1,1′-(4,9-dihydro-4,4,9,9-tetraoctyl-s-indaceno[1,2-b:5,6-b’]dithiophene-2,7-diyl)bis[1,1,1-trimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1357250-67-9.gif)
