CAS RN: 2018282-44-3
BMT-145027
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.20250905 | 1mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2018282-44-3
- Purity/Analytical Methods: >99.0%
2018282-44-3 / 3-[4-chloro-3-(trifluoromethyl)phenyl]-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
Basic Information
CAS
2018282-44-3
Multi CAS
No
Molecular Formula
C23H14ClF3N4
Molecular Weight
438.800000
Exact Mass
438.085909
SMILES
C1CC1C2=C(C(=NC3=NNC(=C23)C4=CC(=C(C=C4)Cl)C(F)(F)F)C5=CC=CC=C5)C#N
InChI
InChI=1S/C23H14ClF3N4/c24-17-9-8-14(10-16(17)23(25,26)27)21-19-18(12-6-7-12)15(11-28)20(29-22(19)31-30-21)13-4-2-1-3-5-13/h1-5,8-10,12H,6-7H2,(H,29,30,31)
InChIKey
UXLUNMKSQUMWLH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
111.46
TPSA
65.36
LogP / Solubility
WLOGP
6.71
MLOGP
5.94
XLogP3
6.3
Consensus LogP
6.32
Log S (ESOL)
-7.09
Class (ESOL)
Insoluble
Log S (Ali)
-8.01
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.44
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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