Chemoinformaics analysis of 1,2,3-Trimethoxybenzene
Molecular Weight | 168.192 | nRot | 3 |
Heavy Atom Molecular Weight | 156.096 | nRig | 6 |
Exact Molecular Weight | 168.079 | nRing | 1 |
Solubility: LogS | -1.911 | nHRing | 0 |
Solubility: LogP | 1.479 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 25.4375 |
nHD | 0 | BPOL | 17.2465 |
QED | 0.687 |
Synth | 1.364 |
Natural Product Likeliness | 0.019 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.014 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.47 |
MDCK | 0.0000298 |
BBB | 0.938 |
PPB | 0.580604 |
VDSS | 1.294 |
FU | 0.201152 |
CYP1A2-inh | 0.936 |
CYP1A2-sub | 0.952 |
CYP2c19-inh | 0.605 |
CYP2c19-sub | 0.915 |
CYP2c9-inh | 0.04 |
CYP2c9-sub | 0.834 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.92 |
CYP3a4-inh | 0.118 |
CYP3a4-sub | 0.581 |
CL | 8.325 |
T12 | 0.866 |
hERG | 0.11 |
Ames | 0.115 |
ROA | 0.041 |
SkinSen | 0.809 |
Carcinogencity | 0.644 |
EI | 0.957 |
Respiratory | 0.16 |
NR-Aromatase | 0.179 |
Antiviral | No |
Prediction | 0.887409 |