Chemoinformaics analysis of 1,2,3,4-Tetramethylbenzene
Molecular Weight | 134.222 | nRot | 0 |
Heavy Atom Molecular Weight | 120.11 | nRig | 17 |
Exact Molecular Weight | 134.11 | nRing | 1 |
Solubility: LogS | -1.259 | nHRing | 0 |
Solubility: LogP | 0.099 | 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 | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 26.0351 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.574 |
Synth | 3.93 |
Natural Product Likeliness | 1.792 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.137 |
Pgp-sub | 0.001 |
HIA | 0.01 |
CACO-2 | -4.691 |
MDCK | 0.000102694 |
BBB | 0.994 |
PPB | 0.223758 |
VDSS | 0.815 |
FU | 0.753009 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.153 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.749 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.441 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.215 |
CYP3a4-inh | 0.13 |
CYP3a4-sub | 0.5 |
CL | 11.421 |
T12 | 0.402 |
hERG | 0.009 |
Ames | 0.009 |
ROA | 0.389 |
SkinSen | 0.12 |
Carcinogencity | 0.071 |
EI | 0.023 |
Respiratory | 0.036 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.913617 |