Chemoinformaics analysis of GYMNEMASAPONIN-V
Molecular Weight | 1123.29 | nRot | 14 |
Heavy Atom Molecular Weight | 1032.57 | nRig | 50 |
Exact Molecular Weight | 1122.58 | nRing | 9 |
Solubility: LogS | -1.087 | nHRing | 4 |
Solubility: LogP | -1.668 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 168 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 78 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 90 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 169.439 |
nHD | 16 | BPOL | 104.177 |
QED | 0.075 |
Synth | 6.952 |
Natural Product Likeliness | 1.797 |
NR-PPAR-gamma | 0.728 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.202 |
Pgp-sub | 0.018 |
HIA | 1 |
CACO-2 | -6.161 |
MDCK | 0.000284627 |
BBB | 0.158 |
PPB | 0.363669 |
VDSS | -0.43 |
FU | 0.258828 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.038 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.06 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.001 |
CL | -0.047 |
T12 | 0.035 |
hERG | 0.006 |
Ames | 0.06 |
ROA | 0.22 |
SkinSen | 0 |
Carcinogencity | 0.012 |
EI | 0.001 |
Respiratory | 0.028 |
NR-Aromatase | 0.736 |
Antiviral | Yes |
Prediction | 0.83879 |