Chemoinformaics analysis of Echinacin
Molecular Weight | 578.526 | nRot | 7 |
Heavy Atom Molecular Weight | 552.318 | nRig | 32 |
Exact Molecular Weight | 578.142 | nRing | 5 |
Solubility: LogS | -4.418 | nHRing | 2 |
Solubility: LogP | 3.603 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 3 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 12 | No. of Arom Bond | 23 |
nHA | 12 | APOL | 77.0606 |
nHD | 6 | BPOL | 34.7634 |
QED | 0.138 |
Synth | 4.081 |
Natural Product Likeliness | 1.535 |
NR-PPAR-gamma | 0.971 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.915 |
HIA | 0.391 |
CACO-2 | -6.134 |
MDCK | 0.0000178 |
BBB | 0.012 |
PPB | 1.0084 |
VDSS | 0.626 |
FU | 0.0182217 |
CYP1A2-inh | 0.681 |
CYP1A2-sub | 0.036 |
CYP2c19-inh | 0.453 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.644 |
CYP2c9-sub | 0.914 |
CYP2d6-inh | 0.803 |
CYP2d6-sub | 0.449 |
CYP3a4-inh | 0.559 |
CYP3a4-sub | 0.089 |
CL | 4.379 |
T12 | 0.667 |
hERG | 0.217 |
Ames | 0.684 |
ROA | 0.039 |
SkinSen | 0.956 |
Carcinogencity | 0.516 |
EI | 0.308 |
Respiratory | 0.029 |
NR-Aromatase | 0.889 |
Antiviral | Yes |
Prediction | 0.623589 |