CAS RN: 333352-59-3
NBD-557
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS333352-59-3
- Purity/Analytical Methods: >99.0%
333352-59-3 / N'-(4-bromophenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
Basic Information
CAS
333352-59-3
Multi CAS
No
Molecular Formula
BC17H24O2Rn3
Molecular Weight
382.300000
Exact Mass
381.105190
InChI
InChI=1S/C17H24BrN3O2/c1-16(2)9-13(10-17(3,4)21-16)20-15(23)14(22)19-12-7-5-11(18)6-8-12/h5-8,13,21H,9-10H2,1-4H3,(H,19,22)(H,20,23)
InChIKey
QQRFLGRIDNNARB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
95.23
TPSA
70.23
LogP / Solubility
WLOGP
2.81
MLOGP
2.5
XLogP3
2.9
Consensus LogP
2.74
Log S (ESOL)
-4.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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
Yes
Log Kp (skin permeation)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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