CAS RN: 313674-97-4
PD-118057
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250323 | 5mg / 25mg / 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS313674-97-4
- Purity/Analytical Methods: >99.0%
313674-97-4 / 2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid
Basic Information
CAS
313674-97-4
Multi CAS
No
Molecular Formula
C21H17CL2NO2
Molecular Weight
386.300000
Exact Mass
385.063634
InChI
InChI=1S/C21H17Cl2NO2/c22-18-12-9-15(13-19(18)23)6-5-14-7-10-16(11-8-14)24-20-4-2-1-3-17(20)21(25)26/h1-4,7-13,24H,5-6H2,(H,25,26)
InChIKey
ZCQOSCDABPVAFB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
107
TPSA
49.33
LogP / Solubility
WLOGP
6.22
MLOGP
5.5
XLogP3
7.8
Consensus LogP
6.51
Log S (ESOL)
-6.27
Class (ESOL)
Insoluble
Log S (Ali)
-7.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.05
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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![CAS 313682-08-5 [(1R,5S,6R)-2,8-dioxabicyclo[3.3.0]oct-6-yl] N-[(2S,3R)-4-(benzo[1,3]dioxol-5-ylsulfonyl-(2-methylpropyl)amino)-3-hydroxy-1-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]butan-2-yl]carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/313682-08-5.gif)
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