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CAS 2122211-48-5 N,N’-(oxybis(ethane-2,1-diyl))bis(2-(3-hydroxy-2-oxopyridin-1(2H)-yl)acetamide) molecular structure lightbox
CAS RN: 2122211-48-5

N,N’-(oxybis(ethane-2,1-diyl))bis(2-(3-hydroxy-2-oxopyridin-1(2H)-yl)acetamide)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250215 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINN887157
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2122211-48-5 / 2-(3-hydroxy-2-oxo-1-pyridinyl)-N-[2-[2-[[2-(3-hydroxy-2-oxo-1-pyridinyl)acetyl]amino]ethoxy]ethyl]acetamide

Standard CAS: 2122211-48-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2122211-48-5
Multi CAS
No
Molecular Formula
C18H22N4O7
Molecular Weight
406.400000
Exact Mass
406.148849
SMILES
C1=CN(C(=O)C(=C1)O)CC(=O)NCCOCCNC(=O)CN2C=CC=C(C2=O)O
InChI
InChI=1S/C18H22N4O7/c23-13-3-1-7-21(17(13)27)11-15(25)19-5-9-29-10-6-20-16(26)12-22-8-2-4-14(24)18(22)28/h1-4,7-8,23-24H,5-6,9-12H2,(H,19,25)(H,20,26)
InChIKey
WEBFOTUGVCBGBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
9
H-bond donors
4
Molar refractivity
101.57
TPSA
151.89

LogP / Solubility

WLOGP
-1.63
MLOGP
-1.41
XLogP3
-1.2
Consensus LogP
-1.41
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.15
Class (SILICOS-IT)
Moderately 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)
-6.36

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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