CAS RN: 2098969-71-0
DO34 analog
Product Availability
Choose a grade to view its available package options.
6 package records0 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260413 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2098969-71-0
- Purity/Analytical Methods: >99.0%
2098969-71-0 / tert-butyl 3-benzyl-4-[4-[4-(trifluoromethoxy)phenyl]triazole-2-carbonyl]piperazine-1-carboxylate
Basic Information
CAS
2098969-71-0
Multi CAS
No
Molecular Formula
C26H28F3N5O4
Molecular Weight
531.500000
Exact Mass
531.209339
SMILES
CC(C)(C)OC(=O)N1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3N=CC(=N3)C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C26H28F3N5O4/c1-25(2,3)38-24(36)32-13-14-33(20(17-32)15-18-7-5-4-6-8-18)23(35)34-30-16-22(31-34)19-9-11-21(12-10-19)37-26(27,28)29/h4-12,16,20H,13-15,17H2,1-3H3
InChIKey
ZCLTTXIIPQGUKN-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
17
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
Molar refractivity
131.38
TPSA
89.79
LogP / Solubility
WLOGP
4.98
MLOGP
4.42
XLogP3
5.7
Consensus LogP
5.03
Log S (ESOL)
-6.34
Class (ESOL)
Insoluble
Log S (Ali)
-7.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.72
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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