Chemoinformaics analysis of Hypoloside C
Molecular Weight | 600.661 | nRot | 7 |
Heavy Atom Molecular Weight | 560.341 | nRig | 29 |
Exact Molecular Weight | 600.257 | nRing | 5 |
Solubility: LogS | -3.979 | nHRing | 1 |
Solubility: LogP | 2.636 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 88.9337 |
nHD | 4 | BPOL | 49.6763 |
QED | 0.206 |
Synth | 5.612 |
Natural Product Likeliness | 2.172 |
NR-PPAR-gamma | 0.808 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.827 |
Pgp-sub | 0.836 |
HIA | 0.869 |
CACO-2 | -5.425 |
MDCK | 0.0000296 |
BBB | 0.065 |
PPB | 0.880449 |
VDSS | 1.269 |
FU | 0.1523 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.176 |
CYP2c19-inh | 0.091 |
CYP2c19-sub | 0.239 |
CYP2c9-inh | 0.28 |
CYP2c9-sub | 0.112 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.107 |
CYP3a4-inh | 0.641 |
CYP3a4-sub | 0.27 |
CL | 2.583 |
T12 | 0.597 |
hERG | 0.061 |
Ames | 0.871 |
ROA | 0.574 |
SkinSen | 0.018 |
Carcinogencity | 0.347 |
EI | 0.011 |
Respiratory | 0.953 |
NR-Aromatase | 0.939 |
Antiviral | Yes |
Prediction | 0.810419 |