CAS RN: 585517-66-4
CHEMBRDG-BB 4024628
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250129 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS585517-66-4
- Purity/Analytical Methods: >99.0%
585517-66-4 / N-(3-aminophenyl)-3-methylbenzamide
Basic Information
CAS
585517-66-4
Multi CAS
No
Molecular Formula
C14H14N2O
Molecular Weight
226.270000
Exact Mass
226.110613
InChI
InChI=1S/C14H14N2O/c1-10-4-2-5-11(8-10)14(17)16-13-7-3-6-12(15)9-13/h2-9H,15H2,1H3,(H,16,17)
InChIKey
UKCPUGSGOXBKBS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
69.99
TPSA
55.12
LogP / Solubility
WLOGP
2.83
MLOGP
2.49
XLogP3
2.4
Consensus LogP
2.57
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.72
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.09
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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