CAS RN: 497836-10-9
D77
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251201 | 2mg / 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS497836-10-9
- Purity/Analytical Methods: >99.0%
497836-10-9 / 4-[[5-bromo-4-[(2,4-dioxo-3-phenacyl-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzoic acid
Basic Information
CAS
497836-10-9
Multi CAS
Yes
Molecular Formula
BC28H22O7RnS
Molecular Weight
596.400000
Exact Mass
595.030040
InChI
InChI=1S/C28H22BrNO7S/c1-2-36-23-12-20(21(29)14-24(23)37-16-17-8-10-19(11-9-17)27(33)34)13-25-26(32)30(28(35)38-25)15-22(31)18-6-4-3-5-7-18/h3-14H,2,15-16H2,1H3,(H,33,34)
InChIKey
UZYMVECXXFVCGS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
1
Molar refractivity
146.49
TPSA
110.21
LogP / Solubility
WLOGP
6.04
MLOGP
5.37
XLogP3
5.8
Consensus LogP
5.74
Log S (ESOL)
-7.04
Class (ESOL)
Insoluble
Log S (Ali)
-8.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.07
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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