Detailed Information for S01213

Basic information about inhibitors

IPAD-DB ID S01213
Name Menadione
Category Synthetic compounds
2D Structure
3D Structure
Molecular Formula C 1 1 H 8 O 2
Molecular Weight 172.18g/mol  
IUPAC Name 2-methylnaphthalene-1, 4-dione
InChI InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H, 1H3
InChIKey MJVAVZPDRWSRRC-UHFFFAOYSA-N
Canonical SMILES CC1=CC(=O)C2=CC=CC=C2C1=O
PubChem CID 4055
DrugBank Accession Number DB00170
CAS Registry Number 58-27-5

Biological activity data

Ki -
EC50
IC50
Inhibition
Toxicity
ROS(reactive oxygen species)
Metal Chelating
BBB(blood-brain barrier)
Target Protein α-syn
Effects Inhibit α-syn fibrillization, affect the nucleation step of α-syn fibrillization
Research Models In vitro
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME) 172.18
Hac(Computed by SwissADME) 13
Volume(Computed by ADMETlab 2.0) 183.461
Density(Computed by ADMETlab 2.0) 0.938
nRing(Computed by ADMETlab 2.0) 2
MaxRing(Computed by ADMETlab 2.0) 10
nHet(Computed by ADMETlab 2.0) 2
fChar(Computed by ADMETlab 2.0) 0
nRig(Computed by ADMETlab 2.0) 13
Flexibility(Computed by ADMETlab 2.0) 0
Stero Centers(Computed by ADMETlab 2.0) 0
LogS(Computed by ADMETlab 2.0) -3.221
LogD(Computed by ADMETlab 2.0) 1.966

ADMET properties

logP(Computed by ADMETlab 2.0) 2.196
TPSA(Computed by SwissADME) 34.14
Hbond Acceptor(Computed by SwissADME) 2
Hbond Donor(Computed by SwissADME) 0
Rotatable Bonds(Computed by SwissADME) 0

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) 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) -5.79

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