Chemoinformaics analysis of GYMNEMASAPONIN-IV
Molecular Weight | 961.149 | nRot | 11 |
Heavy Atom Molecular Weight | 880.509 | nRig | 44 |
Exact Molecular Weight | 960.529 | nRing | 8 |
Solubility: LogS | -1.999 | nHRing | 3 |
Solubility: LogP | -0.288 | No. of Aliphatic Rings | 8 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 147 | 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 | 80 | 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 | 19 | APOL | 148.741 |
nHD | 13 | BPOL | 90.6726 |
QED | 0.106 |
Synth | 6.538 |
Natural Product Likeliness | 2.092 |
NR-PPAR-gamma | 0.655 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0.01 |
HIA | 0.999 |
CACO-2 | -5.909 |
MDCK | 0.000139027 |
BBB | 0.14 |
PPB | 0.462713 |
VDSS | -0.108 |
FU | 0.24347 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.133 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.052 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.017 |
CYP3a4-sub | 0.004 |
CL | 0.435 |
T12 | 0.042 |
hERG | 0.007 |
Ames | 0.076 |
ROA | 0.282 |
SkinSen | 0.001 |
Carcinogencity | 0.014 |
EI | 0.001 |
Respiratory | 0.085 |
NR-Aromatase | 0.774 |
Antiviral | Yes |
Prediction | 0.844595 |