CAS RN: 428497-71-6
2-(4-Bromo-2-((3-(4-chlorobenzyl)-2,4-dioxothiazolidin-5-ylidene)methyl)phenoxy)acetic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260108 | 1mg | Out of stock | Inquiry |
- Product code: LINB902119
428497-71-6 / 2-[4-bromo-2-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
Basic Information
CAS
428497-71-6
Multi CAS
Yes
Molecular Formula
C19H13BRCLNO5S
Molecular Weight
482.700000
Exact Mass
480.938630
InChI
InChI=1S/C19H13BrClNO5S/c20-13-3-6-15(27-10-17(23)24)12(7-13)8-16-18(25)22(19(26)28-16)9-11-1-4-14(21)5-2-11/h1-8H,9-10H2,(H,23,24)/b16-8-
InChIKey
GWNJSDGJHRSQFT-PXNMLYILSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
110.24
TPSA
83.91
LogP / Solubility
WLOGP
4.8
MLOGP
4.26
XLogP3
4.8
Consensus LogP
4.62
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.5
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.26
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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