Chemoinformaics analysis of MURACEIN-A
Molecular Weight | 664.666 | nRot | 19 |
Heavy Atom Molecular Weight | 620.314 | nRig | 13 |
Exact Molecular Weight | 664.292 | nRing | 1 |
Solubility: LogS | -0.462 | nHRing | 1 |
Solubility: LogP | -4.09 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 6 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 90.5869 |
nHD | 11 | BPOL | 54.8291 |
QED | 0.061 |
Synth | 4.705 |
Natural Product Likeliness | 0.881 |
NR-PPAR-gamma | 0.037 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.949 |
HIA | 0.996 |
CACO-2 | -7.373 |
MDCK | 0.000375015 |
BBB | 0.187 |
PPB | 0.0698601 |
VDSS | 0.293 |
FU | 0.765846 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.002 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.02 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0 |
CL | 1.141 |
T12 | 0.81 |
hERG | 0.002 |
Ames | 0.009 |
ROA | 0.001 |
SkinSen | 0.016 |
Carcinogencity | 0.002 |
EI | 0.004 |
Respiratory | 0.003 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.589745 |