CAS RN: 329932-55-0
HIF-1alpha/2alpha Inhibitor
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS329932-55-0
- Purity/Analytical Methods: >99.0%
329932-55-0 / [2-(4-methylphenyl)-2-oxoethyl] 3-[(2,4-dinitrobenzoyl)amino]benzoate
Basic Information
CAS
329932-55-0
Multi CAS
No
Molecular Formula
C23H17N3O8
Molecular Weight
463.400000
Exact Mass
463.101565
InChI
InChI=1S/C23H17N3O8/c1-14-5-7-15(8-6-14)21(27)13-34-23(29)16-3-2-4-17(11-16)24-22(28)19-10-9-18(25(30)31)12-20(19)26(32)33/h2-12H,13H2,1H3,(H,24,28)
InChIKey
XVUOIWIIQVGWAJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
1
Molar refractivity
119.94
TPSA
158.75
LogP / Solubility
WLOGP
4.1
MLOGP
3.64
XLogP3
4
Consensus LogP
3.91
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.32
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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