CAS RN: 58338-59-3
Dinalin
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS58338-59-3
- Purity/Analytical Methods: >99.0%
58338-59-3 / 4-amino-N-(2-aminophenyl)benzamide
Basic Information
CAS
58338-59-3
Multi CAS
No
Molecular Formula
C13H13N3O
Molecular Weight
227.260000
Exact Mass
227.105862
InChI
InChI=1S/C13H13N3O/c14-10-7-5-9(6-8-10)13(17)16-12-4-2-1-3-11(12)15/h1-8H,14-15H2,(H,16,17)
InChIKey
QGMGHALXLXKCBD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
3
Molar refractivity
69.66
TPSA
81.14
LogP / Solubility
WLOGP
2.1
MLOGP
1.85
XLogP3
1.4
Consensus LogP
1.78
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.61
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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- Product Code: starshine_CAS58347-48-1
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