![CAS 2143473-95-2 Benzoic acid, 3-[[1-oxo-3-[4-(1,1,3,3-tetramethylbutyl)phenoxy]propyl]amino]-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2143473-95-2.png)
CAS RN: 2143473-95-2
Benzoic acid, 3-[[1-oxo-3-[4-(1,1,3,3-tetramethylbutyl)phenoxy]propyl]amino]-, methyl ester
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- Product code: starshine_CAS2143473-95-2
- Purity/Analytical Methods: >99.0%
2143473-95-2 / methyl 3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoate
Basic Information
CAS
2143473-95-2
Multi CAS
No
Molecular Formula
C25H33NO4
Molecular Weight
411.500000
Exact Mass
411.240959
SMILES
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCC(=O)NC2=CC=CC(=C2)C(=O)OC
InChI
InChI=1S/C25H33NO4/c1-24(2,3)17-25(4,5)19-10-12-21(13-11-19)30-15-14-22(27)26-20-9-7-8-18(16-20)23(28)29-6/h7-13,16H,14-15,17H2,1-6H3,(H,26,27)
InChIKey
FLLJXWXMLLAKKZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
1
Molar refractivity
120.06
TPSA
64.63
LogP / Solubility
WLOGP
5.59
MLOGP
4.95
XLogP3
6
Consensus LogP
5.51
Log S (ESOL)
-5.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.94
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.26
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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