Basic information about inhibitors

IPAD-DB ID	C00175
Name	Ferulic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 1 0 H 1 0 O 4
Molecular Weight	194.18 g/mol
IUPAC Name	(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
InChI	InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6, 11H, 1H3, (H, 12, 13)/b5-3+
InChIKey	KSEBMYQBYZTDHS-HWKANZROSA-N
Canonical SMILES	COC1=C(C=CC(=C1)C=CC(=O)O)O
PubChem CID	445858
DrugBank Accession Number	-
CAS Registry Number	537-98-4

Biological activity data

Ki	-
EC50	-
IC50	22.49 ± 1.5 μM(Aβ1–42), 68.92 ± 1.4 μM(BACE1), >1000 μM(ACHE), 14.29 ± 0.5 μM(MAOB)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42 monomers
Effects	(1) Key binding sites were identified using molecular docking, highlighting the hairpin-turn of the Aβ1-40 and Aβ1-42 peptides,
Research Models	Molecular docking, Molecular dynamics (MD) simulation
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	194.18
Hac(Computed by SwissADME)	14
Volume(Computed by ADMETlab 2.0)	194.938
Density(Computed by ADMETlab 2.0)	0.995
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)	0.375
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.761
LogD(Computed by ADMETlab 2.0)	2.724

ADMET properties

logP(Computed by ADMETlab 2.0)	1.5
TPSA(Computed by SwissADME)	66.76 Ų
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
Rotatable Bonds(Computed by SwissADME)	3

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)	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)	-5.06 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)	No, 1 violation: MW<200
Bioavailability Score(Computed by SwissADME)	0.85