CAS RN: 186610-89-9
CIVENTICHEM CV-409
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250920 | 5mg | In stock | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS186610-89-9
- Purity/Analytical Methods: >99.0%
186610-89-9 / 4-[4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenyl]piperazine-1-carbaldehyde
Basic Information
CAS
186610-89-9
Multi CAS
No
Molecular Formula
C20H19N3O2
Molecular Weight
333.400000
Exact Mass
333.147727
SMILES
C1CN(CCN1C=O)C2=CC=C(C=C2)/C=C\3/C4=CC=CC=C4NC3=O
InChI
InChI=1S/C20H19N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,13-14H,9-12H2,(H,21,25)
InChIKey
ZNFJBJDODKHWED-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
99.23
TPSA
52.65
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.3
Consensus LogP
2.31
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3
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