Chemoinformaics analysis of Malonylginsenoside rc
Molecular Weight | 706.65 | nRot | 11 |
Heavy Atom Molecular Weight | 668.346 | nRig | 19 |
Exact Molecular Weight | 706.211 | nRing | 4 |
Solubility: LogS | -2.474 | nHRing | 2 |
Solubility: LogP | 2.774 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 88 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 50 | No. of Aromatic Carbocycles | 1 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 17 | No. of Arom Bond | 6 |
nHA | 17 | APOL | 94.0821 |
nHD | 2 | BPOL | 58.9539 |
QED | 0.699 |
Synth | 3.575 |
Natural Product Likeliness | 1.525 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.165 |
Pgp-sub | 0.027 |
HIA | 0.005 |
CACO-2 | -4.607 |
MDCK | 0.0000133 |
BBB | 0.991 |
PPB | 0.802651 |
VDSS | 3.175 |
FU | 0.189 |
CYP1A2-inh | 0.71 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.55 |
CYP2c19-sub | 0.941 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.785 |
CYP2d6-inh | 0.968 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.597 |
CYP3a4-sub | 0.789 |
CL | 9.939 |
T12 | 0.569 |
hERG | 0.104 |
Ames | 0.953 |
ROA | 0.836 |
SkinSen | 0.14 |
Carcinogencity | 0.092 |
EI | 0.01 |
Respiratory | 0.948 |
NR-Aromatase | 0.041 |
Antiviral | Yes |
Prediction | 0.64254 |