CAS RN: 301666-81-9
3-BROMO-7,8-DIHYDRO-1,6-NAPHTHYRIDIN-5(6H)-ONE
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS301666-81-9
- Purity/Analytical Methods: >99.0%
301666-81-9 / 3-bromo-7,8-dihydro-6H-1,6-naphthyridin-5-one
Basic Information
CAS
301666-81-9
Multi CAS
No
Molecular Formula
BC8H7ORn2
Molecular Weight
227.060000
Exact Mass
225.974180
InChI
InChI=1S/C8H7BrN2O/c9-5-3-6-7(11-4-5)1-2-10-8(6)12/h3-4H,1-2H2,(H,10,12)
InChIKey
MAFVYPWCNOGKEE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.97
TPSA
41.99
LogP / Solubility
WLOGP
1.13
MLOGP
1
XLogP3
0.9
Consensus LogP
1.01
Log S (ESOL)
-2.33
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.24
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.3
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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