Chemoinformaics analysis of Strophanolloside
Molecular Weight | 552.661 | nRot | 4 |
Heavy Atom Molecular Weight | 508.309 | nRig | 31 |
Exact Molecular Weight | 552.293 | nRing | 6 |
Solubility: LogS | -3.089 | nHRing | 2 |
Solubility: LogP | 1.477 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 85.7889 |
nHD | 6 | BPOL | 50.2171 |
QED | 0.272 |
Synth | 5.458 |
Natural Product Likeliness | 2.686 |
NR-PPAR-gamma | 0.753 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.999 |
HIA | 0.856 |
CACO-2 | -6.359 |
MDCK | 0.0000283 |
BBB | 0.134 |
PPB | 0.854229 |
VDSS | 0.421 |
FU | 0.113555 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.907 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.258 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.092 |
CYP3a4-inh | 0.373 |
CYP3a4-sub | 0.108 |
CL | 2.667 |
T12 | 0.689 |
hERG | 0.163 |
Ames | 0.061 |
ROA | 0.854 |
SkinSen | 0.487 |
Carcinogencity | 0.695 |
EI | 0.011 |
Respiratory | 0.971 |
NR-Aromatase | 0.928 |
Antiviral | Yes |
Prediction | 0.763905 |