CAS RN: 955382-52-2
Avenanthramide-C methyl ester
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.20250813 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS955382-52-2
- Purity/Analytical Methods: >99.0%
955382-52-2 / methyl 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoate
Basic Information
CAS
955382-52-2
Multi CAS
Yes
Molecular Formula
C17H15NO6
Molecular Weight
329.300000
Exact Mass
329.089937
InChI
InChI=1S/C17H15NO6/c1-24-17(23)12-9-11(19)4-5-13(12)18-16(22)7-3-10-2-6-14(20)15(21)8-10/h2-9,19-21H,1H3,(H,18,22)/b7-3+
InChIKey
IUZHCICFVDHVMC-XVNBXDOJSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
4
Molar refractivity
86.88
TPSA
116.09
LogP / Solubility
WLOGP
2.24
MLOGP
1.99
XLogP3
2.4
Consensus LogP
2.21
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.14
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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