Chemoinformaics analysis of Menadione
Molecular Weight | 172.183 | nRot | 0 |
Heavy Atom Molecular Weight | 164.119 | nRig | 13 |
Exact Molecular Weight | 172.052 | nRing | 2 |
Solubility: LogS | -3.221 | nHRing | 0 |
Solubility: LogP | 2.196 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 25.3083 |
nHD | 0 | BPOL | 9.76166 |
QED | 0.599 |
Synth | 1.951 |
Natural Product Likeliness | 1.101 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.064 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.467 |
MDCK | 0.0000186 |
BBB | 0.131 |
PPB | 0.925458 |
VDSS | 0.738 |
FU | 0.0188083 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.728 |
CYP2c19-inh | 0.856 |
CYP2c19-sub | 0.14 |
CYP2c9-inh | 0.682 |
CYP2c9-sub | 0.555 |
CYP2d6-inh | 0.897 |
CYP2d6-sub | 0.218 |
CYP3a4-inh | 0.168 |
CYP3a4-sub | 0.177 |
CL | 2.473 |
T12 | 0.468 |
hERG | 0.018 |
Ames | 0.899 |
ROA | 0.889 |
SkinSen | 0.893 |
Carcinogencity | 0.773 |
EI | 0.992 |
Respiratory | 0.493 |
NR-Aromatase | 0.37 |
Antiviral | No |
Prediction | 0.68056 |