Chemoinformaics analysis of gypenoside lxxvii
Molecular Weight | 740.972 | nRot | 9 |
Heavy Atom Molecular Weight | 672.428 | nRig | 33 |
Exact Molecular Weight | 740.471 | nRing | 6 |
Solubility: LogS | -4.409 | nHRing | 2 |
Solubility: LogP | 3.49 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 0 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 40 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 12 | No. of Arom Bond | 0 |
nHA | 12 | APOL | 121.766 |
nHD | 8 | BPOL | 75.1621 |
QED | 0.161 |
Synth | 5.897 |
Natural Product Likeliness | 2.457 |
NR-PPAR-gamma | 0.094 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.991 |
Pgp-sub | 0.018 |
HIA | 0.927 |
CACO-2 | -5.185 |
MDCK | 0.0000336 |
BBB | 0.006 |
PPB | 0.9526 |
VDSS | 0.527 |
FU | 0.0751622 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.369 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.04 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.046 |
CL | 0.745 |
T12 | 0.098 |
hERG | 0.283 |
Ames | 0.05 |
ROA | 0.13 |
SkinSen | 0.92 |
Carcinogencity | 0.012 |
EI | 0.006 |
Respiratory | 0.917 |
NR-Aromatase | 0.197 |
Antiviral | Yes |
Prediction | 0.844767 |