Chemoinformaics analysis of Pseudo-ginsenoside RT
Molecular Weight | 654.882 | nRot | 5 |
Heavy Atom Molecular Weight | 592.386 | nRig | 31 |
Exact Molecular Weight | 654.434 | nRing | 6 |
Solubility: LogS | -3.312 | nHRing | 2 |
Solubility: LogP | 2.621 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 108 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 62 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 36 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 109.481 |
nHD | 7 | BPOL | 67.4068 |
QED | 0.219 |
Synth | 5.624 |
Natural Product Likeliness | 3.22 |
NR-PPAR-gamma | 0.088 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.7 |
Pgp-sub | 0.014 |
HIA | 0.84 |
CACO-2 | -4.96 |
MDCK | 0.0000755 |
BBB | 0.069 |
PPB | 0.749059 |
VDSS | 0.765 |
FU | 0.112722 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.84 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.109 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.154 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.098 |
CL | 1.647 |
T12 | 0.055 |
hERG | 0.021 |
Ames | 0.048 |
ROA | 0.399 |
SkinSen | 0.034 |
Carcinogencity | 0.005 |
EI | 0.003 |
Respiratory | 0.706 |
NR-Aromatase | 0.745 |
Antiviral | Yes |
Prediction | 0.741875 |