Chemoinformaics analysis of Schizandriside
Molecular Weight | 492.521 | nRot | 7 |
Heavy Atom Molecular Weight | 460.265 | nRig | 23 |
Exact Molecular Weight | 492.2 | nRing | 4 |
Solubility: LogS | -2.658 | nHRing | 1 |
Solubility: LogP | 0.96 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 71.1074 |
nHD | 6 | BPOL | 39.0466 |
QED | 0.321 |
Synth | 4.381 |
Natural Product Likeliness | 2.038 |
NR-PPAR-gamma | 0.056 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.996 |
HIA | 0.738 |
CACO-2 | -6.173 |
MDCK | 0.00000602 |
BBB | 0.123 |
PPB | 0.958426 |
VDSS | 0.556 |
FU | 0.0803302 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.362 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.644 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.389 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.285 |
CYP3a4-inh | 0.057 |
CYP3a4-sub | 0.564 |
CL | 5.967 |
T12 | 0.725 |
hERG | 0.276 |
Ames | 0.392 |
ROA | 0.1 |
SkinSen | 0.73 |
Carcinogencity | 0.061 |
EI | 0.114 |
Respiratory | 0.34 |
NR-Aromatase | 0.8 |
Antiviral | Yes |
Prediction | 0.908108 |