CAS RN: 1234844-11-1
GPR120 Agonist 2
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1234844-11-1
- Purity/Analytical Methods: >99.0%
1234844-11-1 / 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2,3-dimethylphenyl]propanoic acid
Basic Information
CAS
1234844-11-1
Multi CAS
No
Molecular Formula
C22H25ClO4
Molecular Weight
388.900000
Exact Mass
388.144137
SMILES
CC1=C(C=CC(=C1C)OCC2=CC(=CC3=C2OC(C3)(C)C)Cl)CCC(=O)O
InChI
InChI=1S/C22H25ClO4/c1-13-14(2)19(7-5-15(13)6-8-20(24)25)26-12-17-10-18(23)9-16-11-22(3,4)27-21(16)17/h5,7,9-10H,6,8,11-12H2,1-4H3,(H,24,25)
InChIKey
KOHMUAMPZUHGNV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.41
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
106.07
TPSA
55.76
LogP / Solubility
WLOGP
5.27
MLOGP
4.66
XLogP3
5.1
Consensus LogP
5.01
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.28
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)
-1.35
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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