Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Shenzhen | Inquiry |
21676-88-0 / 4-phenylthiophene-2-carboxylic acid
Basic Information
CAS
21676-88-0
Multi CAS
No
Molecular Formula
C11H8O2S
Molecular Weight
204.250000
Exact Mass
204.024501
SMILES
C1=CC=C(C=C1)C2=CSC(=C2)C(=O)O
InChI
InChI=1S/C11H8O2S/c12-11(13)10-6-9(7-14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey
DOAFBJFYWLESRS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.71
TPSA
37.3
LogP / Solubility
WLOGP
3.11
MLOGP
2.74
XLogP3
3.1
Consensus LogP
2.98
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-1.76
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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