Basic information about inhibitors

IPAD-DB ID	C00705
Name	Caffeic Acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 9 H 8 O 4
Molecular Weight	180.16g/mol
IUPAC Name	(E)-3-(3, 4-dihydroxyphenyl)prop-2-enoic acid
InChI	InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5, 10-11H, (H, 12, 13)/b4-2+
InChIKey	QAIPRVGONGVQAS-DUXPYHPUSA-N
Canonical SMILES	C1=CC(=C(C=C1C=CC(=O)O)O)O
PubChem CID	689043
DrugBank Accession Number	-
CAS Registry Number	501-16-6

Biological activity data

Ki	-
EC50	21.6μMAβ(1−42)
IC50	-
Inhibition	＜10%(10μM XOD inhibition), ＜10%(100μM XOD inhibition)
Toxicity	-
ROS(reactive oxygen species)	49%(100μM DPPH radical scavenging activity), 63%(500μM DPPH radical scavenging activity)
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	-
Research Models	Molecular docking
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	180.16
Hac(Computed by SwissADME)	13
Volume(Computed by ADMETlab 2.0)	177.642
Density(Computed by ADMETlab 2.0)	1.013
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	8
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.118
LogD(Computed by ADMETlab 2.0)	1.02

ADMET properties

logP(Computed by ADMETlab 2.0)	1.43
TPSA(Computed by SwissADME)	77.76
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	3
Rotatable Bonds(Computed by SwissADME)	2

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)	-6.58

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.56