Chemoinformaics analysis of ginsenoside rb 1
Molecular Weight | 1195.35 | nRot | 19 |
Heavy Atom Molecular Weight | 1100.6 | nRig | 47 |
Exact Molecular Weight | 1194.6 | nRing | 8 |
Solubility: LogS | -2.528 | nHRing | 4 |
Solubility: LogP | 0.694 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 177 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 83 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 94 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 57 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 26 | No. of Arom Bond | 0 |
nHA | 25 | APOL | 178.721 |
nHD | 15 | BPOL | 111.661 |
QED | 0.028 |
Synth | 7.078 |
Natural Product Likeliness | 1.97 |
NR-PPAR-gamma | 0.023 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.739 |
Pgp-sub | 0.031 |
HIA | 0.999 |
CACO-2 | -6.323 |
MDCK | 0.000215357 |
BBB | 0.111 |
PPB | 0.654116 |
VDSS | -0.06 |
FU | 0.112908 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.006 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.034 |
CYP3a4-inh | 0.009 |
CYP3a4-sub | 0.002 |
CL | -0.034 |
T12 | 0.841 |
hERG | 0.291 |
Ames | 0.064 |
ROA | 0.052 |
SkinSen | 0.651 |
Carcinogencity | 0.012 |
EI | 0.01 |
Respiratory | 0.037 |
NR-Aromatase | 0.385 |
Antiviral | Yes |
Prediction | 0.870236 |