Chemoinformaics analysis of ECHINOPSINE
Molecular Weight | 159.188 | nRot | 0 |
Heavy Atom Molecular Weight | 150.116 | nRig | 12 |
Exact Molecular Weight | 159.068 | nRing | 2 |
Solubility: LogS | -1.911 | nHRing | 1 |
Solubility: LogP | 1.12 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 10 |
No. of Oxygen atom | 1 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 24.6031 |
nHD | 0 | BPOL | 11.6069 |
QED | 0.571 |
Synth | 1.864 |
Natural Product Likeliness | -0.472 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.006 |
HIA | 0.005 |
CACO-2 | -4.438 |
MDCK | 0.0000336 |
BBB | 0.918 |
PPB | 0.524763 |
VDSS | 1.749 |
FU | 0.311222 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.934 |
CYP2c19-inh | 0.743 |
CYP2c19-sub | 0.751 |
CYP2c9-inh | 0.155 |
CYP2c9-sub | 0.729 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.864 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.269 |
CL | 5.807 |
T12 | 0.455 |
hERG | 0.014 |
Ames | 0.887 |
ROA | 0.339 |
SkinSen | 0.212 |
Carcinogencity | 0.878 |
EI | 0.959 |
Respiratory | 0.869 |
NR-Aromatase | 0.026 |
Antiviral | No |
Prediction | 0.771539 |