CAS RN: 898762-96-4
2-THIOMETHYL-3′-THIOMORPHOLINOMETHYL BENZOPHENONE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250227 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS898762-96-4
- Purity/Analytical Methods: >99.0%
898762-96-4 / (2-methylsulfanylphenyl)-[3-(thiomorpholin-4-ylmethyl)phenyl]methanone
Basic Information
CAS
898762-96-4
Multi CAS
Yes
Molecular Formula
C19H21NOS2
Molecular Weight
343.500000
Exact Mass
343.106457
InChI
InChI=1S/C19H21NOS2/c1-22-18-8-3-2-7-17(18)19(21)16-6-4-5-15(13-16)14-20-9-11-23-12-10-20/h2-8,13H,9-12,14H2,1H3
InChIKey
UFTCKEAEUOPAEW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
100.7
TPSA
20.31
LogP / Solubility
WLOGP
4.19
MLOGP
3.7
XLogP3
4
Consensus LogP
3.96
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.97
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.84
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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