Chemoinformaics analysis of Nishindaside
Molecular Weight | 498.481 | nRot | 7 |
Heavy Atom Molecular Weight | 468.241 | nRig | 23 |
Exact Molecular Weight | 498.174 | nRing | 4 |
Solubility: LogS | -2.387 | nHRing | 2 |
Solubility: LogP | 0.397 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 23 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 68.0378 |
nHD | 6 | BPOL | 39.6442 |
QED | 0.191 |
Synth | 4.77 |
Natural Product Likeliness | 2.175 |
NR-PPAR-gamma | 0.017 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.053 |
Pgp-sub | 0.97 |
HIA | 0.913 |
CACO-2 | -6.287 |
MDCK | 0.0000584 |
BBB | 0.234 |
PPB | 0.317801 |
VDSS | 0.45 |
FU | 0.461066 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.061 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.125 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.091 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.074 |
CL | 1.531 |
T12 | 0.887 |
hERG | 0.025 |
Ames | 0.519 |
ROA | 0.164 |
SkinSen | 0.084 |
Carcinogencity | 0.756 |
EI | 0.042 |
Respiratory | 0.106 |
NR-Aromatase | 0.057 |
Antiviral | Yes |
Prediction | 0.823702 |