CAS RN: 1218777-13-9
CAY10505
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6 package records6 with current stock1 grade group
- Product code: starshine_CAS1218777-13-9
- Purity/Analytical Methods: >99.0%
1218777-13-9 / (5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
Basic Information
CAS
1218777-13-9
Multi CAS
No
Molecular Formula
C14H8FNO3S
Molecular Weight
289.280000
Exact Mass
289.020892
SMILES
C1=CC(=CC=C1C2=CC=C(O2)/C=C/3\C(=O)NC(=O)S3)F
InChI
InChI=1S/C14H8FNO3S/c15-9-3-1-8(2-4-9)11-6-5-10(19-11)7-12-13(17)16-14(18)20-12/h1-7H,(H,16,17,18)/b12-7+
InChIKey
UFBTYTGRUBUUIL-KPKJPENVSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
73.21
TPSA
59.31
LogP / Solubility
WLOGP
3.41
MLOGP
3.01
XLogP3
3.1
Consensus LogP
3.17
Log S (ESOL)
-4.06
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.61
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 1218789-33-3 CYCLOPROPYL-[5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-PYRIMIDIN-2-YL]-AMINE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB4834522.gif)
