Chemoinformaics analysis of Notoginsenoside R2
Molecular Weight | 770.998 | nRot | 9 |
Heavy Atom Molecular Weight | 700.438 | nRig | 29 |
Exact Molecular Weight | 770.482 | nRing | 6 |
Solubility: LogS | -4.718 | nHRing | 2 |
Solubility: LogP | 5.491 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 124 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | 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 | 125.572 |
nHD | 9 | BPOL | 77.1685 |
QED | 0.47 |
Synth | 6.671 |
Natural Product Likeliness | 3.377 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.887 |
Pgp-sub | 0.001 |
HIA | 0.016 |
CACO-2 | -5.044 |
MDCK | 0.0000313 |
BBB | 0.471 |
PPB | 0.98275 |
VDSS | 1.379 |
FU | 0.0241026 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.649 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.94 |
CYP2c9-inh | 0.141 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.339 |
CYP3a4-inh | 0.416 |
CYP3a4-sub | 0.506 |
CL | 23.912 |
T12 | 0.019 |
hERG | 0.012 |
Ames | 0.047 |
ROA | 0.716 |
SkinSen | 0.488 |
Carcinogencity | 0.027 |
EI | 0.014 |
Respiratory | 0.946 |
NR-Aromatase | 0.768 |
Antiviral | Yes |
Prediction | 0.842757 |