CAS RN: 2095156-13-9
HSL-IN-1
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.20250720 | 5mg / 10mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2095156-13-9
- Purity/Analytical Methods: >99.0%
2095156-13-9 / [5-chloro-2-[[6-[4-(trifluoromethyl)phenoxy]pyridine-3-carbonyl]amino]phenyl]boronic acid
Basic Information
CAS
2095156-13-9
Multi CAS
No
Molecular Formula
C19H13BClF3N2O4
Molecular Weight
436.600000
Exact Mass
436.060899
SMILES
B(C1=C(C=CC(=C1)Cl)NC(=O)C2=CN=C(C=C2)OC3=CC=C(C=C3)C(F)(F)F)(O)O
InChI
InChI=1S/C19H13BClF3N2O4/c21-13-4-7-16(15(9-13)20(28)29)26-18(27)11-1-8-17(25-10-11)30-14-5-2-12(3-6-14)19(22,23)24/h1-10,28-29H,(H,26,27)
InChIKey
PDMXSCCBEBCTGX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
104.99
TPSA
91.68
LogP / Solubility
WLOGP
3.48
MLOGP
3.09
XLogP3
3.48
Consensus LogP
3.35
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.98
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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