CAS RN: 155730-92-0
S-2E
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260223 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS155730-92-0
- Purity/Analytical Methods: >99.0%
155730-92-0 / 4-[[(3S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoic acid
Basic Information
CAS
155730-92-0
Multi CAS
No
Molecular Formula
C22H25NO4
Molecular Weight
367.400000
Exact Mass
367.178358
SMILES
CC(C)(C)C1=CC=C(C=C1)N2C[C@H](CC2=O)COC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C22H25NO4/c1-22(2,3)17-6-8-18(9-7-17)23-13-15(12-20(23)24)14-27-19-10-4-16(5-11-19)21(25)26/h4-11,15H,12-14H2,1-3H3,(H,25,26)/t15-/m0/s1
InChIKey
YZADMDZNVOBYGR-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
104.5
TPSA
66.84
LogP / Solubility
WLOGP
4.11
MLOGP
3.64
XLogP3
4.1
Consensus LogP
3.95
Log S (ESOL)
-4.71
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.06
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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