Chemoinformaics analysis of Munsericin
Molecular Weight | 322.36 | nRot | 3 |
Heavy Atom Molecular Weight | 304.216 | nRig | 19 |
Exact Molecular Weight | 322.121 | nRing | 3 |
Solubility: LogS | -3.583 | nHRing | 1 |
Solubility: LogP | 4.191 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 48.6103 |
nHD | 2 | BPOL | 20.6617 |
QED | 0.657 |
Synth | 2.708 |
Natural Product Likeliness | 1.524 |
NR-PPAR-gamma | 0.846 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.805 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.918 |
MDCK | 0.0000172 |
BBB | 0.171 |
PPB | 1.00833 |
VDSS | 0.577 |
FU | 0.00474075 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.552 |
CYP2c19-inh | 0.903 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0.869 |
CYP2c9-sub | 0.955 |
CYP2d6-inh | 0.938 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.847 |
CYP3a4-sub | 0.244 |
CL | 6.829 |
T12 | 0.784 |
hERG | 0.327 |
Ames | 0.196 |
ROA | 0.699 |
SkinSen | 0.923 |
Carcinogencity | 0.822 |
EI | 0.875 |
Respiratory | 0.889 |
NR-Aromatase | 0.885 |
Antiviral | Yes |
Prediction | 0.785323 |