Chemoinformaics analysis of Ephedradine B
Molecular Weight | 522.646 | nRot | 2 |
Heavy Atom Molecular Weight | 484.342 | nRig | 38 |
Exact Molecular Weight | 522.284 | nRing | 5 |
Solubility: LogS | -1.976 | nHRing | 3 |
Solubility: LogP | 0.188 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 82.1781 |
nHD | 4 | BPOL | 46.7499 |
QED | 0.48 |
Synth | 5.547 |
Natural Product Likeliness | 1.083 |
NR-PPAR-gamma | 0.043 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.076 |
Pgp-sub | 0.995 |
HIA | 0.799 |
CACO-2 | -5.748 |
MDCK | 0.00000675 |
BBB | 0.6 |
PPB | 0.693296 |
VDSS | 2.345 |
FU | 0.536292 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.098 |
CYP2c19-inh | 0.039 |
CYP2c19-sub | 0.637 |
CYP2c9-inh | 0.064 |
CYP2c9-sub | 0.098 |
CYP2d6-inh | 0.239 |
CYP2d6-sub | 0.439 |
CYP3a4-inh | 0.696 |
CYP3a4-sub | 0.894 |
CL | 4.424 |
T12 | 0.347 |
hERG | 0.576 |
Ames | 0.885 |
ROA | 0.583 |
SkinSen | 0.558 |
Carcinogencity | 0.041 |
EI | 0.005 |
Respiratory | 0.831 |
NR-Aromatase | 0.197 |
Antiviral | Yes |
Prediction | 0.92909 |