CAS RN: 179174-79-9
(Z)-4-acetoxy-3-(4-(Methylsulfonyl) phenyl)-2-phenylbut-2-enoic acid
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.20250315 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS179174-79-9
- Purity/Analytical Methods: >99.0%
179174-79-9 / (Z)-4-acetyloxy-3-(4-methylsulfonylphenyl)-2-phenylbut-2-enoic acid
Basic Information
CAS
179174-79-9
Multi CAS
No
Molecular Formula
C19H18O6S
Molecular Weight
374.400000
Exact Mass
374.082409
SMILES
CC(=O)OC/C(=C(/C1=CC=CC=C1)\C(=O)O)/C2=CC=C(C=C2)S(=O)(=O)C
InChI
InChI=1S/C19H18O6S/c1-13(20)25-12-17(14-8-10-16(11-9-14)26(2,23)24)18(19(21)22)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H,21,22)/b18-17+
InChIKey
RPWJWEFMAVOUBY-ISLYRVAYSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
97.08
TPSA
97.74
LogP / Solubility
WLOGP
2.65
MLOGP
2.35
XLogP3
2.7
Consensus LogP
2.57
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.01
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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