Chemoinformaics analysis of RUSCOSIDE
Molecular Weight | 1049.17 | nRot | 14 |
Heavy Atom Molecular Weight | 968.527 | nRig | 49 |
Exact Molecular Weight | 1048.51 | nRing | 9 |
Solubility: LogS | -0.908 | nHRing | 5 |
Solubility: LogP | -1.516 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 153 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 73 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 5 |
No. of Carbon atom | 50 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 155.289 |
nHD | 14 | BPOL | 95.8806 |
QED | 0.075 |
Synth | 6.927 |
Natural Product Likeliness | 2.266 |
NR-PPAR-gamma | 0.351 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.038 |
HIA | 1 |
CACO-2 | -6.219 |
MDCK | 0.000558076 |
BBB | 0.145 |
PPB | 0.263909 |
VDSS | -0.275 |
FU | 0.253074 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.034 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.072 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.004 |
CL | 0.194 |
T12 | 0.048 |
hERG | 0.014 |
Ames | 0.082 |
ROA | 0.944 |
SkinSen | 0 |
Carcinogencity | 0.116 |
EI | 0.001 |
Respiratory | 0.015 |
NR-Aromatase | 0.808 |
Antiviral | Yes |
Prediction | 0.848201 |