Chemoinformaics analysis of Minecoside
Molecular Weight | 538.502 | nRot | 8 |
Heavy Atom Molecular Weight | 508.262 | nRig | 26 |
Exact Molecular Weight | 538.169 | nRing | 5 |
Solubility: LogS | -1.437 | nHRing | 3 |
Solubility: LogP | -0.394 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 1 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 13 | APOL | 72.1798 |
nHD | 6 | BPOL | 41.3802 |
QED | 0.126 |
Synth | 5.044 |
Natural Product Likeliness | 2.692 |
NR-PPAR-gamma | 0.036 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.968 |
HIA | 0.97 |
CACO-2 | -6.277 |
MDCK | 0.00010168 |
BBB | 0.484 |
PPB | 0.561577 |
VDSS | 0.374 |
FU | 0.270952 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.306 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.125 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.2 |
CYP3a4-inh | 0.094 |
CYP3a4-sub | 0.126 |
CL | 2.233 |
T12 | 0.506 |
hERG | 0.229 |
Ames | 0.151 |
ROA | 0.758 |
SkinSen | 0.032 |
Carcinogencity | 0.609 |
EI | 0.004 |
Respiratory | 0.866 |
NR-Aromatase | 0.173 |
Antiviral | Yes |
Prediction | 0.801069 |