Chemoinformaics analysis of 2-methyl-3-hydroxy- 5-methoxy-1,4-benzoquinone
Molecular Weight | 168.148 | nRot | 1 |
Heavy Atom Molecular Weight | 160.084 | nRig | 8 |
Exact Molecular Weight | 168.042 | nRing | 1 |
Solubility: LogS | -1.131 | nHRing | 0 |
Solubility: LogP | 0.437 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 21.9023 |
nHD | 1 | BPOL | 11.4977 |
QED | 0.579 |
Synth | 2.77 |
Natural Product Likeliness | 2.157 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.514 |
MDCK | 0.0000283 |
BBB | 0.232 |
PPB | 0.826998 |
VDSS | 0.515 |
FU | 0.0868368 |
CYP1A2-inh | 0.633 |
CYP1A2-sub | 0.863 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.459 |
CYP2c9-inh | 0.134 |
CYP2c9-sub | 0.615 |
CYP2d6-inh | 0.447 |
CYP2d6-sub | 0.176 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.168 |
CL | 2.802 |
T12 | 0.522 |
hERG | 0.007 |
Ames | 0.873 |
ROA | 0.883 |
SkinSen | 0.899 |
Carcinogencity | 0.485 |
EI | 0.972 |
Respiratory | 0.869 |
NR-Aromatase | 0.248 |
Antiviral | No |
Prediction | 0.902174 |