Chemoinformaics analysis of 2,4,6-Trimethylphenol
Molecular Weight | 136.194 | nRot | 0 |
Heavy Atom Molecular Weight | 124.098 | nRig | 6 |
Exact Molecular Weight | 136.089 | nRing | 1 |
Solubility: LogS | -2.025 | nHRing | 0 |
Solubility: LogP | 2.675 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 23.8335 |
nHD | 1 | BPOL | 12.0385 |
QED | 0.58 |
Synth | 1.68 |
Natural Product Likeliness | 0.002 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.099 |
HIA | 0.004 |
CACO-2 | -4.463 |
MDCK | 0.0000242 |
BBB | 0.877 |
PPB | 0.909902 |
VDSS | 0.552 |
FU | 0.0625604 |
CYP1A2-inh | 0.719 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.337 |
CYP2c19-sub | 0.848 |
CYP2c9-inh | 0.078 |
CYP2c9-sub | 0.625 |
CYP2d6-inh | 0.291 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.401 |
CL | 14.534 |
T12 | 0.856 |
hERG | 0.014 |
Ames | 0.014 |
ROA | 0.273 |
SkinSen | 0.916 |
Carcinogencity | 0.387 |
EI | 0.986 |
Respiratory | 0.206 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.909613 |