Chemoinformaics analysis of Momordicoside A
Molecular Weight | 817.023 | nRot | 11 |
Heavy Atom Molecular Weight | 744.447 | nRig | 32 |
Exact Molecular Weight | 816.487 | nRing | 6 |
Solubility: LogS | -2.882 | nHRing | 2 |
Solubility: LogP | 1.302 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 129 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 42 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 15 | APOL | 130.179 |
nHD | 11 | BPOL | 79.1749 |
QED | 0.124 |
Synth | 6.078 |
Natural Product Likeliness | 2.615 |
NR-PPAR-gamma | 0.22 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.662 |
Pgp-sub | 0.024 |
HIA | 0.991 |
CACO-2 | -5.486 |
MDCK | 0.000166441 |
BBB | 0.119 |
PPB | 0.853339 |
VDSS | 0.279 |
FU | 0.0720698 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.065 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.116 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.079 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.024 |
CL | 0.836 |
T12 | 0.034 |
hERG | 0.006 |
Ames | 0.076 |
ROA | 0.283 |
SkinSen | 0.001 |
Carcinogencity | 0.011 |
EI | 0.002 |
Respiratory | 0.05 |
NR-Aromatase | 0.772 |
Antiviral | Yes |
Prediction | 0.849703 |