CAS RN: 381233-79-0
3-bromo-5-(2-pyridyl)-1,2-dihydropyridin-2-one
Product Availability
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2 package records2 with current stock1 grade group
- Product code: LINP830096
381233-79-0 / 3-bromo-5-pyridin-2-yl-1H-pyridin-2-one
Basic Information
CAS
381233-79-0
Multi CAS
Yes
Molecular Formula
BC10H7ORn2
Molecular Weight
251.080000
Exact Mass
249.974180
InChI
InChI=1S/C10H7BrN2O/c11-8-5-7(6-13-10(8)14)9-3-1-2-4-12-9/h1-6H,(H,13,14)
InChIKey
PEQPGOOJLLJRPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.99
TPSA
45.75
LogP / Solubility
WLOGP
2.2
MLOGP
1.94
XLogP3
1.3
Consensus LogP
1.81
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.24
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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