CAS RN: 55817-67-9
2-AMINO-1-BENZYL-4,5-DIPHENYL-1H-PYRROLE-3-CARBONITRILE
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.20260325 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS55817-67-9
- Purity/Analytical Methods: >99.0%
55817-67-9 / 2-amino-1-benzyl-4,5-diphenylpyrrole-3-carbonitrile
Basic Information
CAS
55817-67-9
Multi CAS
No
Molecular Formula
C24H19N3
Molecular Weight
349.400000
Exact Mass
349.157898
InChI
InChI=1S/C24H19N3/c25-16-21-22(19-12-6-2-7-13-19)23(20-14-8-3-9-15-20)27(24(21)26)17-18-10-4-1-5-11-18/h1-15H,17,26H2
InChIKey
GXIMOGHICAZEKA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
23
Fraction Csp3
0.04
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
109.98
TPSA
54.74
LogP / Solubility
WLOGP
5.32
MLOGP
4.7
XLogP3
5.5
Consensus LogP
5.17
Log S (ESOL)
-5.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.83
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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