Chemoinformaics analysis of .Gamma.-Tocopherol
Molecular Weight | 416.69 | nRot | 12 |
Heavy Atom Molecular Weight | 368.306 | nRig | 11 |
Exact Molecular Weight | 416.365 | nRing | 2 |
Solubility: LogS | -6.926 | nHRing | 1 |
Solubility: LogP | 9.347 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | 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 | 80.3701 |
nHD | 1 | BPOL | 49.8899 |
QED | 0.37 |
Synth | 3.786 |
Natural Product Likeliness | 1.571 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.05 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.855 |
MDCK | 0.00000758 |
BBB | 0.838 |
PPB | 1.00603 |
VDSS | 5.329 |
FU | 0.0184624 |
CYP1A2-inh | 0.1 |
CYP1A2-sub | 0.208 |
CYP2c19-inh | 0.316 |
CYP2c19-sub | 0.89 |
CYP2c9-inh | 0.16 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.219 |
CYP2d6-sub | 0.277 |
CYP3a4-inh | 0.331 |
CYP3a4-sub | 0.138 |
CL | 8.243 |
T12 | 0.029 |
hERG | 0.021 |
Ames | 0.04 |
ROA | 0.036 |
SkinSen | 0.954 |
Carcinogencity | 0.029 |
EI | 0.45 |
Respiratory | 0.34 |
NR-Aromatase | 0.621 |
Antiviral | No |
Prediction | 0.638566 |