![CAS 941868-96-8 [1-(4-Fluorobenzyl)-2-mercapto-1H-imidazol-5-yl]methanol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/941868-96-8.gif)
CAS RN: 941868-96-8
[1-(4-Fluorobenzyl)-2-mercapto-1H-imidazol-5-yl]methanol
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.20260125 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS941868-96-8
- Purity/Analytical Methods: >99.0%
941868-96-8 / 3-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
Basic Information
CAS
941868-96-8
Multi CAS
No
Molecular Formula
C11FH11N2OS
Molecular Weight
238.280000
Exact Mass
238.057612
InChI
InChI=1S/C11H11FN2OS/c12-9-3-1-8(2-4-9)6-14-10(7-15)5-13-11(14)16/h1-5,15H,6-7H2,(H,13,16)
InChIKey
QDJCEGNNTYPAAD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.04
TPSA
40.95
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
0.6
Consensus LogP
1.6
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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