CAS RN: 179461-52-0
PD 151746
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250702 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS179461-52-0
- Purity/Analytical Methods: >99.0%
179461-52-0 / (Z)-3-(5-fluoro-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
Basic Information
CAS
179461-52-0
Multi CAS
No
Molecular Formula
C11H8FNO2S
Molecular Weight
237.250000
Exact Mass
237.025978
SMILES
C1=CC2=C(C=C1F)C(=CN2)/C=C(/C(=O)O)\S
InChI
InChI=1S/C11H8FNO2S/c12-7-1-2-9-8(4-7)6(5-13-9)3-10(16)11(14)15/h1-5,13,16H,(H,14,15)/b10-3-
InChIKey
HWMQHECFXSVZGN-KMKOMSMNSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
9
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
3
Molar refractivity
62.86
TPSA
53.09
LogP / Solubility
WLOGP
2.66
MLOGP
2.35
XLogP3
2.5
Consensus LogP
2.5
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.28
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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