Basic information about inhibitors

IPAD-DB ID	C00812
Name	Vanillin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 8 H 8 O 3
Molecular Weight	152.15g/mol
IUPAC Name	4-hydroxy-3-methoxybenzaldehyde
InChI	InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5, 10H, 1H3
InChIKey	MWOOGOJBHIARFG-UHFFFAOYSA-N
Canonical SMILES	COC1=C(C=CC(=C1)C=O)O
PubChem CID	1183
DrugBank Accession Number	-
CAS Registry Number	121-33-5

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ17-36
Effects	(1) The single-ring compound, vanillin, slightly slows down but cannot inhibit the formation of a U-shaped Aβ(17–36) protofilament,
Research Models	Discontinuous molecular dynamics (DMD) simulations
Main Source	From vanilla bean extract
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	152.15
Hac(Computed by SwissADME)	11
Volume(Computed by ADMETlab 2.0)	154.193
Density(Computed by ADMETlab 2.0)	0.986
nRing(Computed by ADMETlab 2.0)	1
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	3
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	7
Flexibility(Computed by ADMETlab 2.0)	0.286
Stero Centers(Computed by ADMETlab 2.0)	0
LogS(Computed by ADMETlab 2.0)	-1.516
LogD(Computed by ADMETlab 2.0)	1.094

ADMET properties

logP(Computed by ADMETlab 2.0)	1.096
TPSA(Computed by SwissADME)	46.53
Hbond Acceptor(Computed by SwissADME)	3
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	2

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)	-6.37

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	2
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.55