Chemoinformaics analysis of hedyotoside A
Molecular Weight | 573.551 | nRot | 10 |
Heavy Atom Molecular Weight | 542.303 | nRig | 26 |
Exact Molecular Weight | 573.185 | nRing | 4 |
Solubility: LogS | -2.625 | nHRing | 2 |
Solubility: LogP | 1.494 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 78.1546 |
nHD | 6 | BPOL | 41.2174 |
QED | 0.157 |
Synth | 4.767 |
Natural Product Likeliness | 1.593 |
NR-PPAR-gamma | 0.655 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.994 |
HIA | 0.826 |
CACO-2 | -6.329 |
MDCK | 0.0000227 |
BBB | 0.08 |
PPB | 0.851696 |
VDSS | 0.389 |
FU | 0.130711 |
CYP1A2-inh | 0.025 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.055 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.055 |
CYP2c9-sub | 0.051 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.066 |
CYP3a4-inh | 0.064 |
CYP3a4-sub | 0.137 |
CL | 1.017 |
T12 | 0.841 |
hERG | 0.1 |
Ames | 0.738 |
ROA | 0.191 |
SkinSen | 0.847 |
Carcinogencity | 0.052 |
EI | 0.031 |
Respiratory | 0.751 |
NR-Aromatase | 0.863 |
Antiviral | Yes |
Prediction | 0.904142 |