CAS RN: 890764-36-0
VU-29
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- Product code: starshine_CAS890764-36-0
- Purity/Analytical Methods: >99.0%
890764-36-0 / N-(1,3-diphenylpyrazol-5-yl)-4-nitrobenzamide
Basic Information
CAS
890764-36-0
Multi CAS
No
Molecular Formula
C22H16N4O3
Molecular Weight
384.400000
Exact Mass
384.122240
InChI
InChI=1S/C22H16N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)23-21-15-20(16-7-3-1-4-8-16)24-25(21)18-9-5-2-6-10-18/h1-15H,(H,23,27)
InChIKey
KIALCSMRIHRFPL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
23
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.05
TPSA
90.06
LogP / Solubility
WLOGP
4.7
MLOGP
4.16
XLogP3
4.6
Consensus LogP
4.49
Log S (ESOL)
-5.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-1.73
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
3
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