![CAS 63674-52-2 1-[3-(METHYLTHIO)PHENYL]-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/63674-52-2.gif)
CAS RN: 63674-52-2
1-[3-(METHYLTHIO)PHENYL]-5-OXO-PYRROLIDINE-3-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250312 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS63674-52-2
- Purity/Analytical Methods: >99.0%
63674-52-2 / (3S)-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxylic acid
Basic Information
CAS
63674-52-2
Multi CAS
Yes
Molecular Formula
C12H13NO3S
Molecular Weight
251.300000
Exact Mass
251.061614
InChI
InChI=1S/C12H13NO3S/c1-17-10-4-2-3-9(6-10)13-7-8(12(15)16)5-11(13)14/h2-4,6,8H,5,7H2,1H3,(H,15,16)
InChIKey
NHDHIMKQGYJLII-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
66.32
TPSA
57.61
LogP / Solubility
WLOGP
1.85
MLOGP
1.63
XLogP3
1
Consensus LogP
1.49
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.95
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.19
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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