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CAS 118569-21-4 Zileuton (sodiuM) molecular structure lightbox
CAS RN: 118569-21-4

Zileuton (sodiuM)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250323 10mg / 50mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS118569-21-4
  • Purity/Analytical Methods: >99.0%
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118569-21-4 / sodium 1-[1-(1-benzothiophen-2-yl)ethyl]-1-oxidourea

Zileuton sodium | Zileuton (sodium) | sodium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-oxidourea

Standard CAS: 118569-21-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
118569-21-4
Multi CAS
Yes
Molecular Formula
C11H11N2NaO2S
Molecular Weight
258.270000
Exact Mass
258.043893
SMILES
CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)[O-].[Na+]
InChI
InChI=1S/C11H11N2O2S.Na/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10;/h2-7H,1H3,(H2,12,14);/q-1;+1
InChIKey
USURPRPAYRQEOV-UHFFFAOYSA-N
Synonyms
Zileuton sodium Zileuton (sodium) sodium;1-[1-(1-benzothiophen-2-yl)ethyl]-1-oxidourea Zileutonsodium A 64077 (sodium)

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
65.03
TPSA
69.39

LogP / Solubility

WLOGP
-0.16
MLOGP
-0.13
XLogP3
-0.16
Consensus LogP
-0.15
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.41

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
2

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