Basic information about inhibitors

IPAD-DB ID	C00998
Name	Avenanthramide-C
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 1 3 N O 6
Molecular Weight	315.28g/mol
IUPAC Name	2-[[(E)-3-(3, 4-dihydroxyphenyl)prop-2-enoyl]amino]-5-hydroxybenzoic acid
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
Canonical SMILES	C1=CC(=C(C=C1C=CC(=O)NC2=C(C=C(C=C2)O)C(=O)O)O)O
PubChem CID	11723200
DrugBank Accession Number	-
CAS Registry Number	116764-15-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Bovine serum albumin (BSA)
Effects	(1) At the highest polyphenol concentration used (500 μM) ThT fluorescence intensity was reduced by 70% Avn-C,
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	315.28
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	308.189
Density(Computed by ADMETlab 2.0)	1.022
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	7
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	15
Flexibility(Computed by ADMETlab 2.0)	0.333
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.346
LogD(Computed by ADMETlab 2.0)	1.652

ADMET properties

logP(Computed by ADMETlab 2.0)	2.15
TPSA(Computed by SwissADME)	127.09 Ų
Hbond Acceptor(Computed by SwissADME)	6
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	5

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	No
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	No
CYP2C19 Inhibitor(Computed by SwissADME)	No
CYP2C9 Inhibitor(Computed by SwissADME)	No
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-6.75 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	Yes, 0 violation
Ghose(Computed by SwissADME)	Yes
Veber(Computed by SwissADME)	Yes
Egan(Computed by SwissADME)	Yes
Muegge(Computed by SwissADME)	Yes
Bioavailability Score(Computed by SwissADME)	0.56