CAS RN: 70991-61-6
MTPPA
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.20250625 | 1mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS70991-61-6
- Purity/Analytical Methods: >99.0%
70991-61-6 / 2-[4-(3-methylthiophen-2-yl)phenyl]propanoic acid
Basic Information
CAS
70991-61-6
Multi CAS
No
Molecular Formula
C14H14O2S
Molecular Weight
246.330000
Exact Mass
246.071451
InChI
InChI=1S/C14H14O2S/c1-9-7-8-17-13(9)12-5-3-11(4-6-12)10(2)14(15)16/h3-8,10H,1-2H3,(H,15,16)
InChIKey
DTOPKPBTCXKNFF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.54
TPSA
37.3
LogP / Solubility
WLOGP
3.91
MLOGP
3.45
XLogP3
3.7
Consensus LogP
3.69
Log S (ESOL)
-4.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.87
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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