CAS RN: 432529-82-3
BCI-121
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS432529-82-3
- Purity/Analytical Methods: >99.0%
432529-82-3 / 1-[2-(4-bromoanilino)-2-oxoethyl]piperidine-4-carboxamide
Basic Information
CAS
432529-82-3
Multi CAS
No
Molecular Formula
BC14H18O2Rn3
Molecular Weight
340.220000
Exact Mass
339.058240
InChI
InChI=1S/C14H18BrN3O2/c15-11-1-3-12(4-2-11)17-13(19)9-18-7-5-10(6-8-18)14(16)20/h1-4,10H,5-9H2,(H2,16,20)(H,17,19)
InChIKey
KSUYPIXCRPCPGF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
81.13
TPSA
75.43
LogP / Solubility
WLOGP
1.58
MLOGP
1.41
XLogP3
2.1
Consensus LogP
1.7
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.49
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.67
Class (SILICOS-IT)
Poorly 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)
-3.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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