CAS RN: 1345858-76-5
CYM50308
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250617 | 5mg / 25mg / 100mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1345858-76-5
- Purity/Analytical Methods: >99.0%
1345858-76-5 / (5Z)-5-[[1-(2,4-difluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-(2-methoxyethylimino)-3-methyl-1,3-thiazolidin-4-one
Basic Information
CAS
1345858-76-5
Multi CAS
No
Molecular Formula
C20H21F2N3O2S
Molecular Weight
405.500000
Exact Mass
405.132254
SMILES
CC1=CC(=C(N1C2=C(C=C(C=C2)F)F)C)/C=C\3/C(=O)N(C(=NCCOC)S3)C
InChI
InChI=1S/C20H21F2N3O2S/c1-12-9-14(13(2)25(12)17-6-5-15(21)11-16(17)22)10-18-19(26)24(3)20(28-18)23-7-8-27-4/h5-6,9-11H,7-8H2,1-4H3/b18-10-,23-20?
InChIKey
BKQZKTRCUAWRHT-ONBPWHQPSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
107.68
TPSA
46.83
LogP / Solubility
WLOGP
3.92
MLOGP
3.47
XLogP3
3.7
Consensus LogP
3.7
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.72
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.15
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)
-2.41
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
No
Synthetic Accessibility
2.5
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