Chemoinformaics analysis of ISOSALIPURPOSIDE
Molecular Weight | 434.397 | nRot | 6 |
Heavy Atom Molecular Weight | 412.221 | nRig | 20 |
Exact Molecular Weight | 434.121 | nRing | 3 |
Solubility: LogS | -2.479 | nHRing | 1 |
Solubility: LogP | -0.005 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 57.7594 |
nHD | 7 | BPOL | 26.4106 |
QED | 0.239 |
Synth | 3.853 |
Natural Product Likeliness | 1.786 |
NR-PPAR-gamma | 0.679 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.481 |
HIA | 0.717 |
CACO-2 | -6.294 |
MDCK | 0.0000057 |
BBB | 0.36 |
PPB | 0.954142 |
VDSS | 0.834 |
FU | 0.0538697 |
CYP1A2-inh | 0.152 |
CYP1A2-sub | 0.031 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.655 |
CYP2d6-inh | 0.081 |
CYP2d6-sub | 0.276 |
CYP3a4-inh | 0.209 |
CYP3a4-sub | 0.042 |
CL | 8.718 |
T12 | 0.727 |
hERG | 0.053 |
Ames | 0.793 |
ROA | 0.381 |
SkinSen | 0.787 |
Carcinogencity | 0.565 |
EI | 0.031 |
Respiratory | 0.07 |
NR-Aromatase | 0.841 |
Antiviral | Yes |
Prediction | 0.744624 |