Chemoinformaics analysis of Pteroside K
Molecular Weight | 428.909 | nRot | 6 |
Heavy Atom Molecular Weight | 399.677 | nRig | 17 |
Exact Molecular Weight | 428.16 | nRing | 3 |
Solubility: LogS | -3.185 | nHRing | 1 |
Solubility: LogP | 1.891 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 62.201 |
nHD | 4 | BPOL | 33.943 |
QED | 0.491 |
Synth | 4.478 |
Natural Product Likeliness | 1.988 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.165 |
Pgp-sub | 0.812 |
HIA | 0.393 |
CACO-2 | -5.392 |
MDCK | 0.00000413 |
BBB | 0.137 |
PPB | 0.904892 |
VDSS | 1.692 |
FU | 0.0560851 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.846 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.773 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.204 |
CL | 1.931 |
T12 | 0.763 |
hERG | 0.036 |
Ames | 0.911 |
ROA | 0.263 |
SkinSen | 0.057 |
Carcinogencity | 0.722 |
EI | 0.014 |
Respiratory | 0.078 |
NR-Aromatase | 0.859 |
Antiviral | No |
Prediction | 0.542514 |