CAS RN: 898763-22-9
3,4-DIMETHYL-3′-THIOMORPHOLINOMETHYL BENZOPHENONE
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250520 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS898763-22-9
- Purity/Analytical Methods: >99.0%
898763-22-9 / (3,4-dimethylphenyl)-[3-(thiomorpholin-4-ylmethyl)phenyl]methanone
Basic Information
CAS
898763-22-9
Multi CAS
No
Molecular Formula
C20H23NOS
Molecular Weight
325.500000
Exact Mass
325.150036
InChI
InChI=1S/C20H23NOS/c1-15-6-7-19(12-16(15)2)20(22)18-5-3-4-17(13-18)14-21-8-10-23-11-9-21/h3-7,12-13H,8-11,14H2,1-2H3
InChIKey
BAKUOJWYTJGWTD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
98.39
TPSA
20.31
LogP / Solubility
WLOGP
4.08
MLOGP
3.61
XLogP3
4.3
Consensus LogP
4
Log S (ESOL)
-4.55
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
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)
-1.81
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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