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CAS 116764-15-9 AVENANTHRAMIDEC molecular structure lightbox
CAS RN: 116764-15-9

AVENANTHRAMIDEC

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  • Product code: starshine_CAS116764-15-9
  • Purity/Analytical Methods: >99.0%
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116764-15-9 / 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid

Avenanthramide C | Avenanthramide BC | Benzoic acid, 2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)amino)-5-hydroxy-

Standard CAS: 116764-15-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116764-15-9
Multi CAS
Yes
Molecular Formula
C16H13NO6
Molecular Weight
315.280000
Exact Mass
315.074287
SMILES
C1=CC(=C(C=C1/C=C/C(=O)NC2=C(C=C(C=C2)O)C(=O)O)O)O
InChI
InChI=1S/C16H13NO6/c18-10-3-4-12(11(8-10)16(22)23)17-15(21)6-2-9-1-5-13(19)14(20)7-9/h1-8,18-20H,(H,17,21)(H,22,23)/b6-2+
InChIKey
IDUUXROOZBOOPH-QHHAFSJGSA-N
Synonyms
Avenanthramide C Avenanthramide BC Benzoic acid, 2-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)amino)-5-hydroxy- 2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid DTXSID60151507

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
5
Molar refractivity
82.5
TPSA
127.09

LogP / Solubility

WLOGP
2.15
MLOGP
1.91
XLogP3
2.1
Consensus LogP
2.05
Log S (ESOL)
-3.27
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
Class (SILICOS-IT)
Poorly 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)
-3.11

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

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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