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CAS 101193-62-8 FK-021 molecular structure lightbox
CAS RN: 101193-62-8

FK-021

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Batchno.20250418 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS101193-62-8
  • Purity/Analytical Methods: >99.0%
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101193-62-8 / sodium 4-oxo-1-phenoxy-N-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)quinolizine-3-carboxamide

SCHEMBL2230105

Standard CAS: 101193-62-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
101193-62-8
Multi CAS
Yes
Molecular Formula
C17H11N6NaO3
Molecular Weight
370.300000
Exact Mass
370.079033
SMILES
C1=CC=C(C=C1)OC2=C3C=CC=CN3C(=O)C(=C2)C(=O)NC4=NN=N[N-]4.[Na+]
InChI
InChI=1S/C17H12N6O3.Na/c24-15(18-17-19-21-22-20-17)12-10-14(26-11-6-2-1-3-7-11)13-8-4-5-9-23(13)16(12)25;/h1-10H,(H2,18,19,20,21,22,24);/q;+1/p-1
InChIKey
CDPWRMHFRRXOQH-UHFFFAOYSA-M
Synonyms
SCHEMBL2230105

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
21
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
1
Molar refractivity
91.28
TPSA
112.58

LogP / Solubility

WLOGP
-1.51
MLOGP
-1.31
XLogP3
-1.51
Consensus LogP
-1.44
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-1.51
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
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)
-6.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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