Chemoinformaics analysis of 20(R)-GINSENOSIDE-RG-3
Molecular Weight | 785.025 | nRot | 10 |
Heavy Atom Molecular Weight | 712.449 | nRig | 33 |
Exact Molecular Weight | 784.497 | nRing | 6 |
Solubility: LogS | -3.429 | nHRing | 2 |
Solubility: LogP | 3.116 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 127 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 128.575 |
nHD | 9 | BPOL | 79.1749 |
QED | 0.115 |
Synth | 5.848 |
Natural Product Likeliness | 2.668 |
NR-PPAR-gamma | 0.123 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.98 |
Pgp-sub | 0.008 |
HIA | 0.974 |
CACO-2 | -5.292 |
MDCK | 0.0000926 |
BBB | 0.081 |
PPB | 0.849431 |
VDSS | 0.527 |
FU | 0.0646692 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.085 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.522 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.086 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.042 |
CL | 0.628 |
T12 | 0.037 |
hERG | 0.032 |
Ames | 0.069 |
ROA | 0.204 |
SkinSen | 0.012 |
Carcinogencity | 0.005 |
EI | 0.003 |
Respiratory | 0.352 |
NR-Aromatase | 0.727 |
Antiviral | Yes |
Prediction | 0.84498 |