Chemoinformaics analysis of 1,4-Dimethoxybenzene
Molecular Weight | 138.166 | nRot | 2 |
Heavy Atom Molecular Weight | 128.086 | nRig | 6 |
Exact Molecular Weight | 138.068 | nRing | 1 |
Solubility: LogS | -2.365 | nHRing | 0 |
Solubility: LogP | 2.024 | 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 | 1.032 |
Natural Product Likeliness | -0.184 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.351 |
MDCK | 0.0000261 |
BBB | 0.741 |
PPB | 0.838249 |
VDSS | 1.783 |
FU | 0.139375 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.909 |
CYP2c19-sub | 0.863 |
CYP2c9-inh | 0.174 |
CYP2c9-sub | 0.902 |
CYP2d6-inh | 0.572 |
CYP2d6-sub | 0.929 |
CYP3a4-inh | 0.312 |
CYP3a4-sub | 0.506 |
CL | 11.111 |
T12 | 0.712 |
hERG | 0.149 |
Ames | 0.265 |
ROA | 0.05 |
SkinSen | 0.866 |
Carcinogencity | 0.544 |
EI | 0.993 |
Respiratory | 0.266 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.912072 |