Chemoinformaics analysis of Melampomagnolide A
Molecular Weight | 264.321 | nRot | 1 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 264.136 | nRing | 3 |
Solubility: LogS | -2.501 | nHRing | 2 |
Solubility: LogP | 1.389 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 41.5939 |
nHD | 1 | BPOL | 24.4041 |
QED | 0.339 |
Synth | 4.874 |
Natural Product Likeliness | 3.787 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.01 |
HIA | 0.021 |
CACO-2 | -4.664 |
MDCK | 0.0000149 |
BBB | 0.81 |
PPB | 0.598222 |
VDSS | 1.621 |
FU | 0.308423 |
CYP1A2-inh | 0.195 |
CYP1A2-sub | 0.6 |
CYP2c19-inh | 0.106 |
CYP2c19-sub | 0.61 |
CYP2c9-inh | 0.113 |
CYP2c9-sub | 0.092 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.518 |
CYP3a4-inh | 0.218 |
CYP3a4-sub | 0.23 |
CL | 9.254 |
T12 | 0.806 |
hERG | 0.032 |
Ames | 0.733 |
ROA | 0.911 |
SkinSen | 0.858 |
Carcinogencity | 0.653 |
EI | 0.723 |
Respiratory | 0.962 |
NR-Aromatase | 0.503 |
Antiviral | Yes |
Prediction | 0.822176 |