CAS RN: 153436-38-5
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Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250525 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS153436-38-5
- Purity/Analytical Methods: >99.0%
153436-38-5 / sodium 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
Basic Information
CAS
153436-38-5
Multi CAS
No
Molecular Formula
C18H11Cl2N2NaO3
Molecular Weight
397.200000
Exact Mass
396.004442
SMILES
C1=CC=C(C=C1)NC(=O)/C=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)[O-].[Na+]
InChI
InChI=1S/C18H12Cl2N2O3.Na/c19-10-8-13(20)16-12(17(18(24)25)22-14(16)9-10)6-7-15(23)21-11-4-2-1-3-5-11;/h1-9,22H,(H,21,23)(H,24,25);/q;+1/p-1/b7-6+;
InChIKey
GRSDSTMFQHAESM-UHDJGPCESA-M
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
15
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
96.75
TPSA
85.02
LogP / Solubility
WLOGP
0.49
MLOGP
0.46
XLogP3
0.49
Consensus LogP
0.48
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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