Basic information about inhibitors

IPAD-DB ID	S01256
Name	N-caffeoyldopamine
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 7 H 1 7 N O 5
Molecular Weight	315.32 g/mol
IUPAC Name	(E)-3-(3, 4-dihydroxyphenyl)-N-[2-(3, 4-dihydroxyphenyl)ethyl]prop-2-enamide
InChI	InChI=1S/C17H17NO5/c19-13-4-1-11(9-15(13)21)3-6-17(23)18-8-7-12-2-5-14(20)16(22)10-12/h1-6, 9-10, 19-22H, 7-8H2, (H, 18, 23)/b6-3+
InChIKey	FSMGGLPUXCKRGT-ZZXKWVIFSA-N
Canonical SMILES	C1=CC(=C(C=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
PubChem CID	10171904
DrugBank Accession Number	-
CAS Registry Number	103188-49-4

Biological activity data

Ki	-
EC50	69.0 μM(Aβ1-42)
IC50
Inhibition	<10%(10μM XOD inhibition), 30%(100μM XOD inhibition)
Toxicity
ROS(reactive oxygen species)	47%(100μM DPPH radical scavenging activity), 64%(500μM DPPH radical scavenging activity)
Metal Chelating
BBB(blood-brain barrier)
Target Protein	Aβ1-42
Effects
Research Models	Molecular docking
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	315.32
Hac(Computed by SwissADME)	23
Volume(Computed by ADMETlab 2.0)	319.332
Density(Computed by ADMETlab 2.0)	0.987
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	6
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	0.429
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-2.77
LogD(Computed by ADMETlab 2.0)	2.178

ADMET properties

logP(Computed by ADMETlab 2.0)	1.961
TPSA(Computed by SwissADME)	110.02
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	5
Rotatable Bonds(Computed by SwissADME)	6

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)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-6.8

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)	0
Bioavailability Score(Computed by SwissADME)	0.55