Chemoinformaics analysis of Saponin A
Molecular Weight | 957.117 | nRot | 9 |
Heavy Atom Molecular Weight | 880.509 | nRig | 46 |
Exact Molecular Weight | 956.498 | nRing | 8 |
Solubility: LogS | -2.728 | nHRing | 3 |
Solubility: LogP | 0.785 | No. of Aliphatic Rings | 8 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 143 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 0 |
nHetero | 19 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 48 | No. of Saturated Rings | 7 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 19 | No. of Arom Bond | 0 |
nHA | 18 | APOL | 146.074 |
nHD | 11 | BPOL | 88.3957 |
QED | 0.134 |
Synth | 6.463 |
Natural Product Likeliness | 2.476 |
NR-PPAR-gamma | 0.928 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.794 |
Pgp-sub | 0.023 |
HIA | 0.996 |
CACO-2 | -5.948 |
MDCK | 0.00018351 |
BBB | 0.08 |
PPB | 0.741414 |
VDSS | 0.19 |
FU | 0.104127 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.083 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.236 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.007 |
CL | 0.634 |
T12 | 0.088 |
hERG | 0.004 |
Ames | 0.095 |
ROA | 0.422 |
SkinSen | 0.002 |
Carcinogencity | 0.009 |
EI | 0.001 |
Respiratory | 0.403 |
NR-Aromatase | 0.858 |
Antiviral | Yes |
Prediction | 0.857757 |