CAS RN: 1260181-14-3
TCS 21311
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.20260211 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1260181-14-3
- Purity/Analytical Methods: >99.0%
1260181-14-3 / 3-[5-[4-(2-hydroxy-2-methylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)phenyl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
Basic Information
CAS
1260181-14-3
Multi CAS
No
Molecular Formula
C27H25F3N4O4
Molecular Weight
526.500000
Exact Mass
526.182790
SMILES
CC(C)(C(=O)N1CCN(CC1)C2=CC(=C(C=C2)C(F)(F)F)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54)O
InChI
InChI=1S/C27H25F3N4O4/c1-26(2,38)25(37)34-11-9-33(10-12-34)15-7-8-19(27(28,29)30)17(13-15)21-22(24(36)32-23(21)35)18-14-31-20-6-4-3-5-16(18)20/h3-8,13-14,31,38H,9-12H2,1-2H3,(H,32,35,36)
InChIKey
CLGRAWDGLMENOD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
15
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
134.8
TPSA
105.74
LogP / Solubility
WLOGP
3.17
MLOGP
2.83
XLogP3
2.9
Consensus LogP
2.97
Log S (ESOL)
-5.13
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.68
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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