CAS RN: 63309-35-3
Aripiprazole Related CoMpound (5-(4-broMobutoxy)-3,4-dihydroquinolin-2(1H)-one)
Product Availability
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS63309-35-3
- Purity/Analytical Methods: >99.0%
63309-35-3 / 5-(4-bromobutoxy)-3,4-dihydro-1H-quinolin-2-one
Basic Information
CAS
63309-35-3
Multi CAS
No
Molecular Formula
BC13H16O2Rn
Molecular Weight
298.180000
Exact Mass
297.036440
InChI
InChI=1S/C13H16BrNO2/c14-8-1-2-9-17-12-5-3-4-11-10(12)6-7-13(16)15-11/h3-5H,1-2,6-9H2,(H,15,16)
InChIKey
IEGHRGDAMRCRRA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
71.92
TPSA
38.33
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
2.5
Consensus LogP
2.8
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.32
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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