CAS RN: 328998-53-4
inS3-54A18
Product Availability
Choose a grade to view its available package options.
4 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260502 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS328998-53-4
- Purity/Analytical Methods: >99.0%
328998-53-4 / (3Z)-3-[(4-chlorophenyl)methylidene]-1-(4-hydroxyphenyl)-5-phenylpyrrol-2-one
Basic Information
CAS
328998-53-4
Multi CAS
Yes
Molecular Formula
C23H16CLNO2
Molecular Weight
373.800000
Exact Mass
373.086956
InChI
InChI=1S/C23H16ClNO2/c24-19-8-6-16(7-9-19)14-18-15-22(17-4-2-1-3-5-17)25(23(18)27)20-10-12-21(26)13-11-20/h1-15,26H/b18-14-
InChIKey
IMHWQIPPIXOVRK-JXAWBTAJSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
18
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
109.44
TPSA
40.54
LogP / Solubility
WLOGP
5.52
MLOGP
4.88
XLogP3
5.4
Consensus LogP
5.27
Log S (ESOL)
-5.93
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.03
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)
-1.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 329187-59-9 BENZONITRILE, 4-[(4,6-DICHLORO-2-PYRIMIDINYL)AMINO]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/329187-59-9.gif)