CAS RN: 395101-69-6
3-bromo-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole-5-carbonitrile
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.20260616 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH926634
395101-69-6 / 3-bromo-1-(oxan-2-yl)indazole-5-carbonitrile
Basic Information
CAS
395101-69-6
Multi CAS
No
Molecular Formula
BC13H12ORn3
Molecular Weight
306.160000
Exact Mass
305.016370
InChI
InChI=1S/C13H12BrN3O/c14-13-10-7-9(8-15)4-5-11(10)17(16-13)12-3-1-2-6-18-12/h4-5,7,12H,1-3,6H2
InChIKey
IZJBRHVACFOJFY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
70.99
TPSA
50.84
LogP / Solubility
WLOGP
3.37
MLOGP
2.98
XLogP3
3.1
Consensus LogP
3.15
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.57
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.2
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2
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