Chemoinformaics analysis of MURICATIN-A
Molecular Weight | 612.889 | nRot | 26 |
Heavy Atom Molecular Weight | 548.377 | nRig | 10 |
Exact Molecular Weight | 612.46 | nRing | 2 |
Solubility: LogS | -4.688 | nHRing | 2 |
Solubility: LogP | 5.646 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 107 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 35 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 107.541 |
nHD | 5 | BPOL | 68.5452 |
QED | 0.064 |
Synth | 4.699 |
Natural Product Likeliness | 1.464 |
NR-PPAR-gamma | 0.984 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.041 |
Pgp-sub | 0.1 |
HIA | 0.411 |
CACO-2 | -5.401 |
MDCK | 0.0000177 |
BBB | 0.011 |
PPB | 0.96394 |
VDSS | 0.929 |
FU | 0.0298809 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.653 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.034 |
CYP2c9-sub | 0.93 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.021 |
CL | 11.255 |
T12 | 0.149 |
hERG | 0.017 |
Ames | 0.021 |
ROA | 0.031 |
SkinSen | 0.954 |
Carcinogencity | 0.02 |
EI | 0.009 |
Respiratory | 0.058 |
NR-Aromatase | 0.96 |
Antiviral | No |
Prediction | 0.726738 |