Chemoinformaics analysis of 2,6-Di-tert-butyl-4-methylphenol
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 6 |
Exact Molecular Weight | 220.183 | nRing | 1 |
Solubility: LogS | -5.072 | nHRing | 0 |
Solubility: LogP | 4.923 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.691 |
Synth | 2.104 |
Natural Product Likeliness | 0.071 |
NR-PPAR-gamma | 0.879 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.611 |
Pgp-sub | 0.004 |
HIA | 0.914 |
CACO-2 | -5.175 |
MDCK | 0.0000107 |
BBB | 0.349 |
PPB | 0.993507 |
VDSS | 4.792 |
FU | 0.0406102 |
CYP1A2-inh | 0.664 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.605 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.424 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.817 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.45 |
CYP3a4-sub | 0.693 |
CL | 5.655 |
T12 | 0.354 |
hERG | 0.007 |
Ames | 0.005 |
ROA | 0.138 |
SkinSen | 0.715 |
Carcinogencity | 0.029 |
EI | 0.964 |
Respiratory | 0.659 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.8283 |