![CAS 1050506-87-0 Benzenepropanoic acid, 4-[[4-(2-chlorophenyl)-2-thiazolyl]methoxy]-2-methyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1050506-87-0.gif)
CAS RN: 1050506-87-0
Benzenepropanoic acid, 4-[[4-(2-chlorophenyl)-2-thiazolyl]methoxy]-2-methyl-
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| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260110 | 5mg / 10mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1050506-87-0
- Purity/Analytical Methods: >99.0%
1050506-87-0 / 3-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenyl]propanoic acid
GPR120 modulator 2 | 3-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenyl]propanoic acid | Benzenepropanoic acid, 4-[[4-(2-chlorophenyl)-2-thiazolyl]methoxy]-2-methyl-
Basic Information
CAS
1050506-87-0
Multi CAS
No
Molecular Formula
C20H18ClNO3S
Molecular Weight
387.900000
Exact Mass
387.069592
SMILES
CC1=C(C=CC(=C1)OCC2=NC(=CS2)C3=CC=CC=C3Cl)CCC(=O)O
InChI
InChI=1S/C20H18ClNO3S/c1-13-10-15(8-6-14(13)7-9-20(23)24)25-11-19-22-18(12-26-19)16-4-2-3-5-17(16)21/h2-6,8,10,12H,7,9,11H2,1H3,(H,23,24)
InChIKey
PNGZPTUFKSLWEZ-UHFFFAOYSA-N
Synonyms
GPR120 modulator 2
3-[4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methoxy]-2-methylphenyl]propanoic acid
Benzenepropanoic acid, 4-[[4-(2-chlorophenyl)-2-thiazolyl]methoxy]-2-methyl-
3-(4-{[4-(2-CHLOROPHENYL)-1,3-THIAZOL-2-YL]METHOXY}-2-METHYLPHENYL)PROPANOIC ACID
GPR120 modulator 2?
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.2
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
104.03
TPSA
59.42
LogP / Solubility
WLOGP
5.37
MLOGP
4.75
XLogP3
4.9
Consensus LogP
5.01
Log S (ESOL)
-5.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.48
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.27
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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