CAS RN: 898763-05-8
4′-CHLORO-3-THIOMORPHOLINOMETHYL BENZOPHENONE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250429 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS898763-05-8
- Purity/Analytical Methods: >99.0%
898763-05-8 / (4-chlorophenyl)-[3-(thiomorpholin-4-ylmethyl)phenyl]methanone
Basic Information
CAS
898763-05-8
Multi CAS
No
Molecular Formula
C18H18CLNOS
Molecular Weight
331.900000
Exact Mass
331.079763
InChI
InChI=1S/C18H18ClNOS/c19-17-6-4-15(5-7-17)18(21)16-3-1-2-14(12-16)13-20-8-10-22-11-9-20/h1-7,12H,8-11,13H2
InChIKey
TVLRPINHYNXHMQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
93.93
TPSA
20.31
LogP / Solubility
WLOGP
4.12
MLOGP
3.64
XLogP3
4.2
Consensus LogP
3.99
Log S (ESOL)
-4.63
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
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)
-1.82
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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