Basic information about inhibitors

IPAD-DB ID	S01249
Name	Heptyl caffeate
Category	Synthetic compounds
2D Structure
3D Structure
Molecular Formula	C 1 6 H 2 2 O 4
Molecular Weight	278.34 g/mol
IUPAC Name	heptyl(E)-3-(3, 4-dihydroxyphenyl)prop-2-enoate
InChI	InChI=1S/C16H22O4/c1-2-3-4-5-6-11-20-16(19)10-8-13-7-9-14(17)15(18)12-13/h7-10, 12, 17-18H, 2-6, 11H2, 1H3/b10-8+
InChIKey	MVBSOBMQLAJJRB-CSKARUKUSA-N
Canonical SMILES	CCCCCCCOC(=O)C=CC1=CC(=C(C=C1)O)O
PubChem CID	12034742
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	10.4 μM(Aβ1-42)
IC50
Inhibition	11%(10μM XOD inhibition), 25%(100μM XOD inhibition)
Toxicity
ROS(reactive oxygen species)	46%(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
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	278.34
Hac(Computed by SwissADME)	20
Volume(Computed by ADMETlab 2.0)	298.714
Density(Computed by ADMETlab 2.0)	0.931
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)	1.125
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-3.654
LogD(Computed by ADMETlab 2.0)	3.39

ADMET properties

logP(Computed by ADMETlab 2.0)	4.335
TPSA(Computed by SwissADME)	66.76
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	9

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
CYP1A2 Inhibitor(Computed by SwissADME)	Yes
CYP2C19 Inhibitor(Computed by SwissADME)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	No
log Kp(Skin Permeation)(Computed by SwissADME)	-4.34

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)	0.55