CAS RN: 898763-46-7
3-THIOMORPHOLINOMETHYL-3′-TRIFLUOROMETHYLBENZOPHENONE
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.20260504 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS898763-46-7
- Purity/Analytical Methods: >99.0%
898763-46-7 / [3-(thiomorpholin-4-ylmethyl)phenyl]-[3-(trifluoromethyl)phenyl]methanone
Basic Information
CAS
898763-46-7
Multi CAS
No
Molecular Formula
C19F3H18NOS
Molecular Weight
365.400000
Exact Mass
365.106120
InChI
InChI=1S/C19H18F3NOS/c20-19(21,22)17-6-2-5-16(12-17)18(24)15-4-1-3-14(11-15)13-23-7-9-25-10-8-23/h1-6,11-12H,7-10,13H2
InChIKey
MQMSNZQSIXQJIK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
93.92
TPSA
20.31
LogP / Solubility
WLOGP
4.49
MLOGP
3.97
XLogP3
4.4
Consensus LogP
4.29
Log S (ESOL)
-5.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.79
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-1.76
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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