Detailed Information for C00416

Basic information about inhibitors

IPAD-DB ID C00416
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 -
IC50 -
Inhibition -
Toxicity -
ROS(reactive oxygen species) -
Metal Chelating -
BBB(blood-brain barrier) -
Target Protein Acetylcholinesterase (AChE)
Effects -
Research Models In vitro, Molecular docking, molecular dynamics (MD) simulations
Main Source From Morus macroura fruit and M. macroura leaf
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