![CAS 108605-69-2 5-Hydroxy-2-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/108605-69-2.gif)
CAS RN: 108605-69-2
5-Hydroxy-2-[[(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxo-2-propen-1-yl]amino]benzoic acid
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- Product code: starshine_CAS108605-69-2
- Purity/Analytical Methods: >99.0%
108605-69-2 / 5-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
Avenanthramide B | Avenanthramide 1 | Avenanthramide 2F
Basic Information
CAS
108605-69-2
Multi CAS
Yes
Molecular Formula
C17H15NO6
Molecular Weight
329.300000
Exact Mass
329.089937
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O
InChI
InChI=1S/C17H15NO6/c1-24-15-8-10(2-6-14(15)20)3-7-16(21)18-13-5-4-11(19)9-12(13)17(22)23/h2-9,19-20H,1H3,(H,18,21)(H,22,23)/b7-3+
InChIKey
JXFZHMCSCYADIX-XVNBXDOJSA-N
Synonyms
Avenanthramide B
Avenanthramide 1
Avenanthramide 2F
Avenanthramide BF
F8BQ5730IL
Physical Properties
Melting Point
246 °C
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.06
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
4
Molar refractivity
87.39
TPSA
116.09
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2.5
Consensus LogP
2.38
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.03
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
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)
-2.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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