Chemoinformaics analysis of MELOSATIN-A
Molecular Weight | 353.418 | nRot | 8 |
Heavy Atom Molecular Weight | 330.234 | nRig | 17 |
Exact Molecular Weight | 353.163 | nRing | 3 |
Solubility: LogS | -4.122 | nHRing | 1 |
Solubility: LogP | 4.576 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 54.7142 |
nHD | 1 | BPOL | 28.8518 |
QED | 0.541 |
Synth | 2.744 |
Natural Product Likeliness | 0.682 |
NR-PPAR-gamma | 0.932 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.955 |
Pgp-sub | 0.004 |
HIA | 0.007 |
CACO-2 | -5.025 |
MDCK | 0.0000192 |
BBB | 0.016 |
PPB | 0.994707 |
VDSS | 0.632 |
FU | 0.0126623 |
CYP1A2-inh | 0.957 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.885 |
CYP2c19-sub | 0.282 |
CYP2c9-inh | 0.77 |
CYP2c9-sub | 0.891 |
CYP2d6-inh | 0.917 |
CYP2d6-sub | 0.903 |
CYP3a4-inh | 0.516 |
CYP3a4-sub | 0.316 |
CL | 5.929 |
T12 | 0.798 |
hERG | 0.032 |
Ames | 0.098 |
ROA | 0.373 |
SkinSen | 0.951 |
Carcinogencity | 0.393 |
EI | 0.477 |
Respiratory | 0.858 |
NR-Aromatase | 0.477 |
Antiviral | Yes |
Prediction | 0.736237 |