![CAS 811801-40-8 [3-[[(PYRIDIN-4-YL)THIO]METHYL]PHENYL]METHANOL molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/811801-40-8.gif)
CAS RN: 811801-40-8
[3-[[(PYRIDIN-4-YL)THIO]METHYL]PHENYL]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.20250417 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS811801-40-8
- Purity/Analytical Methods: >99.0%
811801-40-8 / [3-(pyridin-4-ylsulfanylmethyl)phenyl]methanol
Basic Information
CAS
811801-40-8
Multi CAS
No
Molecular Formula
C13H13NOS
Molecular Weight
231.320000
Exact Mass
231.071785
InChI
InChI=1S/C13H13NOS/c15-9-11-2-1-3-12(8-11)10-16-13-4-6-14-7-5-13/h1-8,15H,9-10H2
InChIKey
DHIDEDJMZMWOAM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.16
TPSA
33.12
LogP / Solubility
WLOGP
2.87
MLOGP
2.53
XLogP3
2
Consensus LogP
2.47
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly 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)
-2.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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