Chemoinformaics analysis of MURICATIN
Molecular Weight | 348.395 | nRot | 3 |
Heavy Atom Molecular Weight | 324.203 | nRig | 20 |
Exact Molecular Weight | 348.157 | nRing | 3 |
Solubility: LogS | -2.277 | nHRing | 1 |
Solubility: LogP | 0.584 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 52.545 |
nHD | 2 | BPOL | 29.285 |
QED | 0.451 |
Synth | 5.047 |
Natural Product Likeliness | 3.514 |
NR-PPAR-gamma | 0.208 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.481 |
CACO-2 | -5.05 |
MDCK | 0.000132954 |
BBB | 0.86 |
PPB | 0.565423 |
VDSS | 0.742 |
FU | 0.444254 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.082 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.07 |
CYP2c9-inh | 0.033 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.116 |
CYP3a4-inh | 0.048 |
CYP3a4-sub | 0.224 |
CL | 11.33 |
T12 | 0.321 |
hERG | 0.007 |
Ames | 0.012 |
ROA | 0.942 |
SkinSen | 0.155 |
Carcinogencity | 0.544 |
EI | 0.065 |
Respiratory | 0.865 |
NR-Aromatase | 0.12 |
Antiviral | Yes |
Prediction | 0.707535 |