Chemoinformaics analysis of Ligstroside
Molecular Weight | 524.519 | nRot | 9 |
Heavy Atom Molecular Weight | 492.263 | nRig | 21 |
Exact Molecular Weight | 524.189 | nRing | 3 |
Solubility: LogS | -1.642 | nHRing | 2 |
Solubility: LogP | 0.837 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 1 |
nHetero | 12 | 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 | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 72.7114 |
nHD | 5 | BPOL | 42.5186 |
QED | 0.21 |
Synth | 4.574 |
Natural Product Likeliness | 1.915 |
NR-PPAR-gamma | 0.01 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.977 |
HIA | 0.886 |
CACO-2 | -5.577 |
MDCK | 0.0000927 |
BBB | 0.271 |
PPB | 0.61498 |
VDSS | 0.338 |
FU | 0.222868 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.091 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.101 |
CYP2c9-inh | 0.077 |
CYP2c9-sub | 0.071 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.2 |
CL | 2.91 |
T12 | 0.89 |
hERG | 0.046 |
Ames | 0.824 |
ROA | 0.406 |
SkinSen | 0.247 |
Carcinogencity | 0.914 |
EI | 0.015 |
Respiratory | 0.905 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.788277 |