Chemoinformaics analysis of Tocotrienol
Molecular Weight | 382.588 | nRot | 9 |
Heavy Atom Molecular Weight | 344.284 | nRig | 14 |
Exact Molecular Weight | 382.287 | nRing | 2 |
Solubility: LogS | -5.058 | nHRing | 1 |
Solubility: LogP | 7.626 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | 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 | 70.3621 |
nHD | 1 | BPOL | 39.8579 |
QED | 0.444 |
Synth | 3.451 |
Natural Product Likeliness | 2.008 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.197 |
Pgp-sub | 0.005 |
HIA | 0.014 |
CACO-2 | -4.861 |
MDCK | 0.0000159 |
BBB | 0.332 |
PPB | 0.982398 |
VDSS | 3.148 |
FU | 0.0126985 |
CYP1A2-inh | 0.429 |
CYP1A2-sub | 0.199 |
CYP2c19-inh | 0.454 |
CYP2c19-sub | 0.548 |
CYP2c9-inh | 0.385 |
CYP2c9-sub | 0.964 |
CYP2d6-inh | 0.909 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.821 |
CYP3a4-sub | 0.163 |
CL | 7.911 |
T12 | 0.24 |
hERG | 0.068 |
Ames | 0.001 |
ROA | 0.002 |
SkinSen | 0.956 |
Carcinogencity | 0.029 |
EI | 0.308 |
Respiratory | 0.017 |
NR-Aromatase | 0.54 |
Antiviral | No |
Prediction | 0.542882 |