CAS RN: 171370-49-3
Zileuton Related CoMpound A
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260112 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS171370-49-3
- Purity/Analytical Methods: >99.0%
171370-49-3 / 1-(1-benzothiophen-2-yl)ethylurea
Basic Information
CAS
171370-49-3
Multi CAS
No
Molecular Formula
C11H12N2OS
Molecular Weight
220.290000
Exact Mass
220.067034
SMILES
CC(C1=CC2=CC=CC=C2S1)NC(=O)N
InChI
InChI=1S/C11H12N2OS/c1-7(13-11(12)14)10-6-8-4-2-3-5-9(8)15-10/h2-7H,1H3,(H3,12,13,14)
InChIKey
CKVDCQYUEYONIA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
62.96
TPSA
55.12
LogP / Solubility
WLOGP
2.63
MLOGP
2.32
XLogP3
1.9
Consensus LogP
2.28
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.27
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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