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 |
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 |
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 |
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 |
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 |