Chemoinformaics analysis of DELTA-TOCOPHEROL
Molecular Weight | 402.663 | nRot | 12 |
Heavy Atom Molecular Weight | 356.295 | nRig | 11 |
Exact Molecular Weight | 402.35 | nRing | 2 |
Solubility: LogS | -6.674 | nHRing | 1 |
Solubility: LogP | 9.057 | 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 | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | 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 | 77.3665 |
nHD | 1 | BPOL | 47.8835 |
QED | 0.381 |
Synth | 3.74 |
Natural Product Likeliness | 1.643 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.028 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.914 |
MDCK | 0.00000868 |
BBB | 0.841 |
PPB | 1.00015 |
VDSS | 4.213 |
FU | 0.0178305 |
CYP1A2-inh | 0.126 |
CYP1A2-sub | 0.203 |
CYP2c19-inh | 0.459 |
CYP2c19-sub | 0.83 |
CYP2c9-inh | 0.203 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.48 |
CYP2d6-sub | 0.277 |
CYP3a4-inh | 0.539 |
CYP3a4-sub | 0.131 |
CL | 8.123 |
T12 | 0.062 |
hERG | 0.039 |
Ames | 0.02 |
ROA | 0.017 |
SkinSen | 0.961 |
Carcinogencity | 0.031 |
EI | 0.105 |
Respiratory | 0.422 |
NR-Aromatase | 0.348 |
Antiviral | No |
Prediction | 0.674058 |