Chemoinformaics analysis of 1,2-dimethoxy benzene
Molecular Weight | 138.166 | nRot | 2 |
Heavy Atom Molecular Weight | 128.086 | nRig | 6 |
Exact Molecular Weight | 138.068 | nRing | 1 |
Solubility: LogS | -1.868 | nHRing | 0 |
Solubility: LogP | 1.682 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 21.6319 |
nHD | 0 | BPOL | 13.5041 |
QED | 0.619 |
Synth | 1.07 |
Natural Product Likeliness | -0.181 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.082 |
HIA | 0.003 |
CACO-2 | -4.332 |
MDCK | 0.0000294 |
BBB | 0.867 |
PPB | 0.706602 |
VDSS | 1.403 |
FU | 0.177482 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.655 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.825 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.086 |
CYP3a4-sub | 0.508 |
CL | 9.24 |
T12 | 0.885 |
hERG | 0.11 |
Ames | 0.106 |
ROA | 0.032 |
SkinSen | 0.671 |
Carcinogencity | 0.788 |
EI | 0.983 |
Respiratory | 0.279 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.910072 |