CAS RN: 53882-13-6
lodoxamide ethyl
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- Product code: starshine_CAS53882-13-6
- Purity/Analytical Methods: >99.0%
53882-13-6 / ethyl 2-[2-chloro-5-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
Basic Information
CAS
53882-13-6
Multi CAS
No
Molecular Formula
C15H14CLN3O6
Molecular Weight
367.740000
Exact Mass
367.057113
InChI
InChI=1S/C15H14ClN3O6/c1-3-24-14(22)12(20)18-9-5-8(7-17)6-10(11(9)16)19-13(21)15(23)25-4-2/h5-6H,3-4H2,1-2H3,(H,18,20)(H,19,21)
InChIKey
BNTAPIYHWPPFBW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
86.69
TPSA
134.59
LogP / Solubility
WLOGP
1.21
MLOGP
1.09
XLogP3
1.9
Consensus LogP
1.4
Log S (ESOL)
-2.8
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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