Chemoinformaics analysis of Tovophyllin A
Molecular Weight | 462.542 | nRot | 4 |
Heavy Atom Molecular Weight | 432.302 | nRig | 24 |
Exact Molecular Weight | 462.204 | nRing | 4 |
Solubility: LogS | -2.335 | nHRing | 2 |
Solubility: LogP | 7.398 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 6 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 71.5758 |
nHD | 3 | BPOL | 34.4362 |
QED | 0.312 |
Synth | 3.601 |
Natural Product Likeliness | 2.483 |
NR-PPAR-gamma | 0.858 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.969 |
Pgp-sub | 0.048 |
HIA | 0.618 |
CACO-2 | -4.835 |
MDCK | 0.0000165 |
BBB | 0.004 |
PPB | 0.841668 |
VDSS | 0.895 |
FU | 0.159529 |
CYP1A2-inh | 0.261 |
CYP1A2-sub | 0.197 |
CYP2c19-inh | 0.729 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.846 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0.318 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.148 |
CYP3a4-sub | 0.081 |
CL | 3.803 |
T12 | 0.138 |
hERG | 0.012 |
Ames | 0.269 |
ROA | 0.854 |
SkinSen | 0.712 |
Carcinogencity | 0.612 |
EI | 0.065 |
Respiratory | 0.469 |
NR-Aromatase | 0.916 |
Antiviral | Yes |
Prediction | 0.785838 |