CAS RN: 2101206-44-2
Py-ds-dMBut-OPFP
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251213 | 100mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS2101206-44-2
- Purity/Analytical Methods: >99.0%
2101206-44-2 / (2,3,4,5,6-pentafluorophenyl) 4-methyl-4-(pyridin-2-yldisulfanyl)pentanoate
Basic Information
CAS
2101206-44-2
Multi CAS
No
Molecular Formula
C17H14F5NO2S2
Molecular Weight
423.400000
Exact Mass
423.038612
SMILES
CC(C)(CCC(=O)OC1=C(C(=C(C(=C1F)F)F)F)F)SSC2=CC=CC=N2
InChI
InChI=1S/C17H14F5NO2S2/c1-17(2,27-26-9-5-3-4-8-23-9)7-6-10(24)25-16-14(21)12(19)11(18)13(20)15(16)22/h3-5,8H,6-7H2,1-2H3
InChIKey
AYVZOOXFTJNGJZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
5
Molar refractivity
92.86
TPSA
39.19
LogP / Solubility
WLOGP
5.68
MLOGP
5.03
XLogP3
4.6
Consensus LogP
5.1
Log S (ESOL)
-5.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.97
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 2101206-48-6 5,8,11-Trioxa-2-azatetradecanedioic acid, 1-(bicyclo[6.1.0]non-4-yn-9-ylmethyl) 14-(2,3,4,5,6-pentafluorophenyl) ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2101206-48-6.png)
