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CAS 226566-43-4 RWJ-445167 molecular structure lightbox
CAS RN: 226566-43-4

RWJ-445167

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260701 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS226566-43-4
  • Purity/Analytical Methods: >99.0%
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226566-43-4 / N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-3-[(3-methylphenyl)sulfonylamino]-2-oxo-1-pyridinyl]acetamide

Standard CAS: 226566-43-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
226566-43-4
Multi CAS
No
Molecular Formula
C18H24N6O5S
Molecular Weight
436.500000
Exact Mass
436.152889
SMILES
CC1=CC(=CC=C1)S(=O)(=O)NC2=CC=C(N(C2=O)CC(=O)NCCON=C(N)N)C
InChI
InChI=1S/C18H24N6O5S/c1-12-4-3-5-14(10-12)30(27,28)23-15-7-6-13(2)24(17(15)26)11-16(25)21-8-9-29-22-18(19)20/h3-7,10,23H,8-9,11H2,1-2H3,(H,21,25)(H4,19,20,22)
InChIKey
GHCPCZIUEYRYJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
4
Molar refractivity
112.2
TPSA
170.9

LogP / Solubility

WLOGP
-0.41
MLOGP
-0.33
XLogP3
0.1
Consensus LogP
-0.21
Log S (ESOL)
-1.99
Class (ESOL)
Soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.68

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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