CAS RN: 898762-82-8
4′-METHOXY-3-THIOMORPHOLINOMETHYL BENZOPHENONE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250922 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS898762-82-8
- Purity/Analytical Methods: >99.0%
898762-82-8 / (4-methoxyphenyl)-[3-(thiomorpholin-4-ylmethyl)phenyl]methanone
Basic Information
CAS
898762-82-8
Multi CAS
No
Molecular Formula
C19H21NO2S
Molecular Weight
327.400000
Exact Mass
327.129300
InChI
InChI=1S/C19H21NO2S/c1-22-18-7-5-16(6-8-18)19(21)17-4-2-3-15(13-17)14-20-9-11-23-12-10-20/h2-8,13H,9-12,14H2,1H3
InChIKey
HITMDASOHFDIJU-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
95.47
TPSA
29.54
LogP / Solubility
WLOGP
3.48
MLOGP
3.07
XLogP3
3.5
Consensus LogP
3.35
Log S (ESOL)
-4.12
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.75
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.27
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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