Chemoinformaics analysis of Tiliroside
Molecular Weight | 594.525 | nRot | 7 |
Heavy Atom Molecular Weight | 568.317 | nRig | 32 |
Exact Molecular Weight | 594.137 | nRing | 5 |
Solubility: LogS | -4.215 | nHRing | 2 |
Solubility: LogP | 2.808 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 3 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 13 | No. of Arom Bond | 23 |
nHA | 13 | APOL | 77.8626 |
nHD | 7 | BPOL | 34.7634 |
QED | 0.12 |
Synth | 4.151 |
Natural Product Likeliness | 1.648 |
NR-PPAR-gamma | 0.981 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.534 |
HIA | 0.382 |
CACO-2 | -6.211 |
MDCK | 0.00000725 |
BBB | 0.015 |
PPB | 0.992505 |
VDSS | 0.59 |
FU | 0.0257555 |
CYP1A2-inh | 0.134 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.191 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.635 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.684 |
CYP2d6-sub | 0.295 |
CYP3a4-inh | 0.508 |
CYP3a4-sub | 0.051 |
CL | 4.63 |
T12 | 0.787 |
hERG | 0.104 |
Ames | 0.769 |
ROA | 0.089 |
SkinSen | 0.53 |
Carcinogencity | 0.304 |
EI | 0.024 |
Respiratory | 0.014 |
NR-Aromatase | 0.942 |
Antiviral | Yes |
Prediction | 0.650719 |