Chemoinformaics analysis of 3,4-Dimethoxyphenol
Molecular Weight | 154.165 | nRot | 2 |
Heavy Atom Molecular Weight | 144.085 | nRig | 6 |
Exact Molecular Weight | 154.063 | nRing | 1 |
Solubility: LogS | -0.733 | nHRing | 0 |
Solubility: LogP | 1.039 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | 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 | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 22.4339 |
nHD | 1 | BPOL | 13.5041 |
QED | 0.699 |
Synth | 1.452 |
Natural Product Likeliness | 0.678 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.515 |
HIA | 0.006 |
CACO-2 | -4.463 |
MDCK | 0.0000193 |
BBB | 0.337 |
PPB | 0.595097 |
VDSS | 1.216 |
FU | 0.264595 |
CYP1A2-inh | 0.839 |
CYP1A2-sub | 0.917 |
CYP2c19-inh | 0.285 |
CYP2c19-sub | 0.842 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.122 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.281 |
CL | 11.846 |
T12 | 0.905 |
hERG | 0.048 |
Ames | 0.026 |
ROA | 0.091 |
SkinSen | 0.778 |
Carcinogencity | 0.287 |
EI | 0.978 |
Respiratory | 0.379 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.888492 |