Chemoinformaics analysis of MURACEIN-B
Molecular Weight | 806.824 | nRot | 22 |
Heavy Atom Molecular Weight | 752.392 | nRig | 15 |
Exact Molecular Weight | 806.366 | nRing | 1 |
Solubility: LogS | -0.061 | nHRing | 1 |
Solubility: LogP | -5.459 | No. of Aliphatic Rings | 1 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 3 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 8 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 111.079 |
nHD | 12 | BPOL | 66.5972 |
QED | 0.048 |
Synth | 5.586 |
Natural Product Likeliness | 0.89 |
NR-PPAR-gamma | 0.028 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.991 |
HIA | 0.993 |
CACO-2 | -7.317 |
MDCK | 0.00068563 |
BBB | 0.108 |
PPB | 0.0807778 |
VDSS | 0.239 |
FU | 0.84798 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.001 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.021 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.038 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.002 |
CL | 1.034 |
T12 | 0.839 |
hERG | 0.002 |
Ames | 0.003 |
ROA | 0.001 |
SkinSen | 0.013 |
Carcinogencity | 0 |
EI | 0.005 |
Respiratory | 0.004 |
NR-Aromatase | 0.001 |
Antiviral | Yes |
Prediction | 0.657665 |