![CAS 1454601-12-7 IN1802, 4,7-Dibromo-[1,2,5]selenadiazolo[3,4-c]pyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1454601-12-7.gif)
CAS RN: 1454601-12-7
IN1802, 4,7-Dibromo-[1,2,5]selenadiazolo[3,4-c]pyridine
Product Availability
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3 package records2 with current stock2 grade groups
- Product code: starshine_CAS1454601-12-7
- Purity/Analytical Methods: >99.0%
1454601-12-7 / 4,7-dibromo-[1,2,5]selenadiazolo[3,4-c]pyridine
Basic Information
CAS
1454601-12-7
Multi CAS
No
Molecular Formula
C5HBr2N3Se
Molecular Weight
341.860000
Exact Mass
342.768190
SMILES
C1=C(C2=N[Se]N=C2C(=N1)Br)Br
InChI
InChI=1S/C5HBr2N3Se/c6-2-1-8-5(7)4-3(2)9-11-10-4/h1H
InChIKey
CWQAEGUCVZIIJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
3
Molar refractivity
49.67
TPSA
38.67
LogP / Solubility
WLOGP
1.61
MLOGP
1.43
XLogP3
1.61
Consensus LogP
1.55
Log S (ESOL)
-3.58
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.52
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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