Chemoinformaics analysis of Desmethyltocopherol
Molecular Weight | 388.636 | nRot | 12 |
Heavy Atom Molecular Weight | 344.284 | nRig | 11 |
Exact Molecular Weight | 388.334 | nRing | 2 |
Solubility: LogS | -6.666 | nHRing | 1 |
Solubility: LogP | 8.676 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | 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 | 44 | 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 | 74.3629 |
nHD | 1 | BPOL | 45.8771 |
QED | 0.394 |
Synth | 3.606 |
Natural Product Likeliness | 1.409 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.182 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.812 |
MDCK | 0.00000922 |
BBB | 0.682 |
PPB | 0.993337 |
VDSS | 3.211 |
FU | 0.0165031 |
CYP1A2-inh | 0.134 |
CYP1A2-sub | 0.191 |
CYP2c19-inh | 0.425 |
CYP2c19-sub | 0.631 |
CYP2c9-inh | 0.203 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.374 |
CYP2d6-sub | 0.395 |
CYP3a4-inh | 0.544 |
CYP3a4-sub | 0.145 |
CL | 8.489 |
T12 | 0.08 |
hERG | 0.062 |
Ames | 0.013 |
ROA | 0.017 |
SkinSen | 0.953 |
Carcinogencity | 0.044 |
EI | 0.317 |
Respiratory | 0.432 |
NR-Aromatase | 0.398 |
Antiviral | No |
Prediction | 0.586355 |