![CAS 1228357-04-7 Benzoic acid, 3,4,5-trihydroxy-, 1,1′-[1-[[[[3-(trifluoromethyl)phenoxy]carbonyl]amino]methyl]-1,2-ethanediyl] ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1228357-04-7.gif)
CAS RN: 1228357-04-7
Benzoic acid, 3,4,5-trihydroxy-, 1,1′-[1-[[[[3-(trifluoromethyl)phenoxy]carbonyl]amino]methyl]-1,2-ethanediyl] ester
Product Availability
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS1228357-04-7
- Purity/Analytical Methods: >99.0%
1228357-04-7 / [3-[[3-(trifluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
Basic Information
CAS
1228357-04-7
Multi CAS
No
Molecular Formula
C25H20F3NO12
Molecular Weight
583.400000
Exact Mass
583.093760
SMILES
C1=CC(=CC(=C1)OC(=O)NCC(COC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C(F)(F)F
InChI
InChI=1S/C25H20F3NO12/c26-25(27,28)13-2-1-3-14(8-13)41-24(38)29-9-15(40-23(37)12-6-18(32)21(35)19(33)7-12)10-39-22(36)11-4-16(30)20(34)17(31)5-11/h1-8,15,30-35H,9-10H2,(H,29,38)
InChIKey
OXWKLJPAKUDPJY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
18
Fraction Csp3
0.16
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
7
Molar refractivity
127.83
TPSA
212.31
LogP / Solubility
WLOGP
3.11
MLOGP
2.78
XLogP3
3.4
Consensus LogP
3.1
Log S (ESOL)
-5.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.07
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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