Chemoinformaics analysis of ALPHA-TOCOTRIENOL
Molecular Weight | 424.669 | nRot | 9 |
Heavy Atom Molecular Weight | 380.317 | nRig | 14 |
Exact Molecular Weight | 424.334 | nRing | 2 |
Solubility: LogS | -5.241 | nHRing | 1 |
Solubility: LogP | 9.713 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 75 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | 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 | 79.3729 |
nHD | 1 | BPOL | 45.8771 |
QED | 0.402 |
Synth | 3.606 |
Natural Product Likeliness | 2.041 |
NR-PPAR-gamma | 0.173 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.099 |
Pgp-sub | 0.002 |
HIA | 0.004 |
CACO-2 | -4.703 |
MDCK | 0.0000126 |
BBB | 0.166 |
PPB | 0.949698 |
VDSS | 9.944 |
FU | 0.0428276 |
CYP1A2-inh | 0.141 |
CYP1A2-sub | 0.188 |
CYP2c19-inh | 0.2 |
CYP2c19-sub | 0.883 |
CYP2c9-inh | 0.293 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.142 |
CYP2d6-sub | 0.424 |
CYP3a4-inh | 0.322 |
CYP3a4-sub | 0.142 |
CL | 13.248 |
T12 | 0.019 |
hERG | 0.024 |
Ames | 0.004 |
ROA | 0.018 |
SkinSen | 0.841 |
Carcinogencity | 0.169 |
EI | 0.091 |
Respiratory | 0.009 |
NR-Aromatase | 0.768 |
Antiviral | No |
Prediction | 0.508349 |