CAS RN: 1644443-92-4
GW406108X
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| Batchno.20251217 | 100mg | In stock | Inquiry | |
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| Batchno.20260124 | 1ml | In stock | Inquiry |
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| Batchno.20260315 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1644443-92-4
- Purity/Analytical Methods: >99.0%
1644443-92-4 / (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-5-(furan-2-carbonyl)-1H-indol-2-one
Basic Information
CAS
1644443-92-4
Multi CAS
No
Molecular Formula
C20H11Cl2NO4
Molecular Weight
400.200000
Exact Mass
399.006513
SMILES
C1=COC(=C1)C(=O)C2=CC\3=C(C=C2)NC(=O)/C3=C\C4=CC(=C(C(=C4)Cl)O)Cl
InChI
InChI=1S/C20H11Cl2NO4/c21-14-7-10(8-15(22)19(14)25)6-13-12-9-11(3-4-16(12)23-20(13)26)18(24)17-2-1-5-27-17/h1-9,25H,(H,23,26)/b13-6-
InChIKey
XKTUKRBLWOHYIL-MLPAPPSSSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
17
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
103.21
TPSA
79.54
LogP / Solubility
WLOGP
5.02
MLOGP
4.44
XLogP3
4.5
Consensus LogP
4.65
Log S (ESOL)
-5.75
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.78
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
Yes
Log Kp (skin permeation)
-1.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 1644461-85-7 (1S,2S,3R,5S)-3-(7-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)aMino)-5-(propylsulfinyl)-3H-[1,2,3]triazolo[4,5-d]pyriMidin-3-yl)-5-(2-hydroxyethoxy)cyclopentane-1,2-diol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB92667983.gif)
