Chemoinformaics analysis of Tomatidenol
Molecular Weight | 413.646 | nRot | 0 |
Heavy Atom Molecular Weight | 370.302 | nRig | 30 |
Exact Molecular Weight | 413.329 | nRing | 6 |
Solubility: LogS | -5.061 | nHRing | 2 |
Solubility: LogP | 5.601 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 76.4661 |
nHD | 2 | BPOL | 45.4439 |
QED | 0.53 |
Synth | 5.394 |
Natural Product Likeliness | 3.156 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.388 |
Pgp-sub | 0.983 |
HIA | 0.013 |
CACO-2 | -4.771 |
MDCK | 0.0000101 |
BBB | 0.472 |
PPB | 0.752767 |
VDSS | 1.587 |
FU | 0.107392 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.46 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.925 |
CYP2c9-inh | 0.137 |
CYP2c9-sub | 0.037 |
CYP2d6-inh | 0.045 |
CYP2d6-sub | 0.862 |
CYP3a4-inh | 0.818 |
CYP3a4-sub | 0.344 |
CL | 15.919 |
T12 | 0.094 |
hERG | 0.917 |
Ames | 0.016 |
ROA | 0.85 |
SkinSen | 0.953 |
Carcinogencity | 0.695 |
EI | 0.012 |
Respiratory | 0.977 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.573563 |