CAS RN: 2568146-49-4
INDEX NAME NOT YET ASSIGNED
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250610 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2568146-49-4
- Purity/Analytical Methods: >99.0%
2568146-49-4 / 4-[7-(4-carboxyphenyl)-3H-benzimidazol-4-yl]benzoic acid
Basic Information
CAS
2568146-49-4
Multi CAS
No
Molecular Formula
C21H14N2O4
Molecular Weight
358.300000
Exact Mass
358.095357
SMILES
C1=CC(=CC=C1C2=C3C(=C(C=C2)C4=CC=C(C=C4)C(=O)O)N=CN3)C(=O)O
InChI
InChI=1S/C21H14N2O4/c24-20(25)14-5-1-12(2-6-14)16-9-10-17(19-18(16)22-11-23-19)13-3-7-15(8-4-13)21(26)27/h1-11H,(H,22,23)(H,24,25)(H,26,27)
InChIKey
JHLVVQWHJMUZSW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
21
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
3
Molar refractivity
100.88
TPSA
103.28
LogP / Solubility
WLOGP
4.29
MLOGP
3.8
XLogP3
3.8
Consensus LogP
3.96
Log S (ESOL)
-5.08
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.03
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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