Chemoinformaics analysis of TOCOPHEROL
Molecular Weight | 430.717 | nRot | 12 |
Heavy Atom Molecular Weight | 380.317 | nRig | 11 |
Exact Molecular Weight | 430.381 | nRing | 2 |
Solubility: LogS | -6.5 | nHRing | 1 |
Solubility: LogP | 9.624 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 81 | 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 | 50 | 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 | 83.3736 |
nHD | 1 | BPOL | 51.8964 |
QED | 0.359 |
Synth | 3.78 |
Natural Product Likeliness | 1.5 |
NR-PPAR-gamma | 0.04 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.023 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.776 |
MDCK | 0.00000707 |
BBB | 0.813 |
PPB | 1.01236 |
VDSS | 6.837 |
FU | 0.0198812 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.209 |
CYP2c19-inh | 0.185 |
CYP2c19-sub | 0.932 |
CYP2c9-inh | 0.123 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.178 |
CYP3a4-inh | 0.212 |
CYP3a4-sub | 0.129 |
CL | 8.28 |
T12 | 0.022 |
hERG | 0.01 |
Ames | 0.028 |
ROA | 0.066 |
SkinSen | 0.951 |
Carcinogencity | 0.024 |
EI | 0.381 |
Respiratory | 0.285 |
NR-Aromatase | 0.694 |
Antiviral | No |
Prediction | 0.534933 |