Chemoinformaics analysis of DELTA-TOCOTRIENOL
Molecular Weight | 396.615 | nRot | 9 |
Heavy Atom Molecular Weight | 356.295 | nRig | 14 |
Exact Molecular Weight | 396.303 | nRing | 2 |
Solubility: LogS | -5.24 | nHRing | 1 |
Solubility: LogP | 9.108 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | 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 | 40 | 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 | 73.3657 |
nHD | 1 | BPOL | 41.8643 |
QED | 0.429 |
Synth | 3.579 |
Natural Product Likeliness | 2.222 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.172 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.78 |
MDCK | 0.0000153 |
BBB | 0.19 |
PPB | 0.95609 |
VDSS | 9.81 |
FU | 0.052399 |
CYP1A2-inh | 0.549 |
CYP1A2-sub | 0.172 |
CYP2c19-inh | 0.54 |
CYP2c19-sub | 0.69 |
CYP2c9-inh | 0.458 |
CYP2c9-sub | 0.943 |
CYP2d6-inh | 0.847 |
CYP2d6-sub | 0.364 |
CYP3a4-inh | 0.786 |
CYP3a4-sub | 0.157 |
CL | 14.253 |
T12 | 0.045 |
hERG | 0.325 |
Ames | 0.003 |
ROA | 0.006 |
SkinSen | 0.934 |
Carcinogencity | 0.232 |
EI | 0.035 |
Respiratory | 0.014 |
NR-Aromatase | 0.526 |
Antiviral | No |
Prediction | 0.611418 |