CAS RN: 2004388-06-9
2-(2-(thiophen-3-yl)phenyl)acetic acid
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.20251129 | 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2004388-06-9
- Purity/Analytical Methods: >99.0%
2004388-06-9 / 2-(2-thiophen-3-ylphenyl)acetic acid
Basic Information
CAS
2004388-06-9
Multi CAS
No
Molecular Formula
C12H10O2S
Molecular Weight
218.270000
Exact Mass
218.040151
SMILES
C1=CC=C(C(=C1)CC(=O)O)C2=CSC=C2
InChI
InChI=1S/C12H10O2S/c13-12(14)7-9-3-1-2-4-11(9)10-5-6-15-8-10/h1-6,8H,7H2,(H,13,14)
InChIKey
OFOGWDJJPKGWFM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
61.09
TPSA
37.3
LogP / Solubility
WLOGP
3.04
MLOGP
2.68
XLogP3
2.7
Consensus LogP
2.81
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.96
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)
-1.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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