CAS RN: 1934508-63-0
2-Bromo-1-methylpyridin-4(1H)-one
Product Availability
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4 package records4 with current stock1 grade group
- Product code: LINB899864
1934508-63-0 / 2-bromo-1-methylpyridin-4-one
Basic Information
CAS
1934508-63-0
Multi CAS
No
Molecular Formula
C6H6BrNO
Molecular Weight
188.020000
Exact Mass
186.963280
SMILES
CN1C=CC(=O)C=C1Br
InChI
InChI=1S/C6H6BrNO/c1-8-3-2-5(9)4-6(8)7/h2-4H,1H3
InChIKey
CBMDWISCAGVICO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
H-bond acceptors
2
Molar refractivity
39.38
TPSA
22
LogP / Solubility
WLOGP
1.15
MLOGP
1.01
XLogP3
1.2
Consensus LogP
1.12
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
Class (SILICOS-IT)
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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
