![CAS 179087-93-5 Acetic acid, 2-[4-[(2,4-dioxo-5-thiazolidinyl)methyl]phenoxy]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/179087-93-5.gif)
CAS RN: 179087-93-5
Acetic acid, 2-[4-[(2,4-dioxo-5-thiazolidinyl)methyl]phenoxy]-
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS179087-93-5
- Purity/Analytical Methods: >99.0%
179087-93-5 / 2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetic acid
Basic Information
CAS
179087-93-5
Multi CAS
No
Molecular Formula
C12H11NO5S
Molecular Weight
281.290000
Exact Mass
281.035794
SMILES
C1=CC(=CC=C1CC2C(=O)NC(=O)S2)OCC(=O)O
InChI
InChI=1S/C12H11NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-4,9H,5-6H2,(H,14,15)(H,13,16,17)
InChIKey
SXAASESEPRXRTR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.19
TPSA
92.7
LogP / Solubility
WLOGP
1.04
MLOGP
0.93
XLogP3
1.6
Consensus LogP
1.19
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.95
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2
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