Chemoinformaics analysis of Hypoloside A
Molecular Weight | 454.516 | nRot | 4 |
Heavy Atom Molecular Weight | 420.244 | nRig | 21 |
Exact Molecular Weight | 454.22 | nRing | 4 |
Solubility: LogS | -2.227 | nHRing | 1 |
Solubility: LogP | 1.193 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 68.299 |
nHD | 4 | BPOL | 41.053 |
QED | 0.346 |
Synth | 5.589 |
Natural Product Likeliness | 2.5 |
NR-PPAR-gamma | 0.037 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.083 |
Pgp-sub | 0.902 |
HIA | 0.63 |
CACO-2 | -5.326 |
MDCK | 0.0000244 |
BBB | 0.071 |
PPB | 0.591158 |
VDSS | 0.999 |
FU | 0.47944 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.607 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.589 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.096 |
CYP3a4-inh | 0.04 |
CYP3a4-sub | 0.132 |
CL | 1.707 |
T12 | 0.725 |
hERG | 0.006 |
Ames | 0.948 |
ROA | 0.672 |
SkinSen | 0.014 |
Carcinogencity | 0.828 |
EI | 0.025 |
Respiratory | 0.961 |
NR-Aromatase | 0.899 |
Antiviral | Yes |
Prediction | 0.859255 |