CAS RN: 80827-62-9
Buspirone EP Impurity M
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS80827-62-9
- Purity/Analytical Methods: >99.0%
80827-62-9 / 8-(4-bromobutyl)-8-azaspiro[4.5]decane-7,9-dione
Basic Information
CAS
80827-62-9
Multi CAS
No
Molecular Formula
BC13H20O2Rn
Molecular Weight
302.210000
Exact Mass
301.067740
InChI
InChI=1S/C13H20BrNO2/c14-7-3-4-8-15-11(16)9-13(10-12(15)17)5-1-2-6-13/h1-10H2
InChIKey
QQCVFKSWYYHXMA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.85
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
69.88
TPSA
37.38
LogP / Solubility
WLOGP
2.87
MLOGP
2.54
XLogP3
3.1
Consensus LogP
2.84
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.49
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.53
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
2.5
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