Chemoinformaics analysis of NOTOGINSENOSIDE-R-1
Molecular Weight | 616.572 | nRot | 8 |
Heavy Atom Molecular Weight | 584.316 | nRig | 31 |
Exact Molecular Weight | 616.179 | nRing | 5 |
Solubility: LogS | -1.809 | nHRing | 3 |
Solubility: LogP | 0.749 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 14 | No. of Arom Bond | 6 |
nHA | 14 | APOL | 82.6654 |
nHD | 5 | BPOL | 45.1226 |
QED | 0.109 |
Synth | 5.714 |
Natural Product Likeliness | 2.157 |
NR-PPAR-gamma | 0.436 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.037 |
HIA | 0.967 |
CACO-2 | -5.854 |
MDCK | 0.0000751 |
BBB | 0.186 |
PPB | 0.73884 |
VDSS | 0.521 |
FU | 0.168094 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.129 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.093 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.575 |
CYP3a4-sub | 0.266 |
CL | 1.569 |
T12 | 0.45 |
hERG | 0.068 |
Ames | 0.48 |
ROA | 0.794 |
SkinSen | 0.063 |
Carcinogencity | 0.902 |
EI | 0.004 |
Respiratory | 0.869 |
NR-Aromatase | 0.618 |
Antiviral | Yes |
Prediction | 0.729768 |