Chemoinformaics analysis of Tinophylloloside
Molecular Weight | 536.574 | nRot | 5 |
Heavy Atom Molecular Weight | 500.286 | nRig | 29 |
Exact Molecular Weight | 536.226 | nRing | 5 |
Solubility: LogS | -3.656 | nHRing | 3 |
Solubility: LogP | 1.543 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 11 | No. of Arom Bond | 5 |
nHA | 11 | APOL | 77.9165 |
nHD | 4 | BPOL | 46.5315 |
QED | 0.397 |
Synth | 5.204 |
Natural Product Likeliness | 2.932 |
NR-PPAR-gamma | 0.079 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.635 |
Pgp-sub | 0.974 |
HIA | 0.576 |
CACO-2 | -5.456 |
MDCK | 0.0000789 |
BBB | 0.1 |
PPB | 0.802205 |
VDSS | 1.224 |
FU | 0.147717 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.605 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.498 |
CYP2c9-inh | 0.03 |
CYP2c9-sub | 0.031 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.123 |
CYP3a4-inh | 0.446 |
CYP3a4-sub | 0.251 |
CL | 6.728 |
T12 | 0.659 |
hERG | 0.109 |
Ames | 0.166 |
ROA | 0.462 |
SkinSen | 0.099 |
Carcinogencity | 0.885 |
EI | 0.013 |
Respiratory | 0.96 |
NR-Aromatase | 0.336 |
Antiviral | Yes |
Prediction | 0.823357 |