CAS RN: 38274-54-3
benurestat
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- Product code: starshine_CAS38274-54-3
- Purity/Analytical Methods: >99.0%
38274-54-3 / 4-chloro-N-[2-(hydroxyamino)-2-oxoethyl]benzamide
Basic Information
CAS
38274-54-3
Multi CAS
No
Molecular Formula
C9H9CLN2O3
Molecular Weight
228.630000
Exact Mass
228.030170
InChI
InChI=1S/C9H9ClN2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(13)12-15/h1-4,15H,5H2,(H,11,14)(H,12,13)
InChIKey
JFZGBMJPJZDNNT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
3
Molar refractivity
53.71
TPSA
78.43
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
-0.3
Consensus LogP
0.26
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-3.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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