Chemoinformaics analysis of Tuberoside P
Molecular Weight | 756.927 | nRot | 5 |
Heavy Atom Molecular Weight | 692.415 | nRig | 42 |
Exact Molecular Weight | 756.43 | nRing | 8 |
Solubility: LogS | -2.471 | nHRing | 4 |
Solubility: LogP | 0.746 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 117 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 53 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 39 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 119.033 |
nHD | 8 | BPOL | 74.6212 |
QED | 0.18 |
Synth | 6.474 |
Natural Product Likeliness | 2.863 |
NR-PPAR-gamma | 0.061 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.054 |
HIA | 0.962 |
CACO-2 | -5.64 |
MDCK | 0.0000953 |
BBB | 0.062 |
PPB | 0.729614 |
VDSS | 0.254 |
FU | 0.0980748 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.331 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.494 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.055 |
CL | 1.038 |
T12 | 0.044 |
hERG | 0.174 |
Ames | 0.101 |
ROA | 0.952 |
SkinSen | 0.02 |
Carcinogencity | 0.044 |
EI | 0.002 |
Respiratory | 0.276 |
NR-Aromatase | 0.648 |
Antiviral | Yes |
Prediction | 0.861912 |