Chemoinformaics analysis of MELOSATIN-B
Molecular Weight | 293.366 | nRot | 6 |
Heavy Atom Molecular Weight | 274.214 | nRig | 17 |
Exact Molecular Weight | 293.142 | nRing | 3 |
Solubility: LogS | -3.763 | nHRing | 1 |
Solubility: LogP | 4.807 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 2 | No. of Arom Bond | 12 |
nHA | 2 | APOL | 47.1031 |
nHD | 1 | BPOL | 21.3669 |
QED | 0.601 |
Synth | 2.524 |
Natural Product Likeliness | 0.549 |
NR-PPAR-gamma | 0.965 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.12 |
Pgp-sub | 0.003 |
HIA | 0.013 |
CACO-2 | -5.039 |
MDCK | 0.0000193 |
BBB | 0.245 |
PPB | 0.994969 |
VDSS | 1.235 |
FU | 0.00864245 |
CYP1A2-inh | 0.974 |
CYP1A2-sub | 0.701 |
CYP2c19-inh | 0.903 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.735 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.908 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.444 |
CYP3a4-sub | 0.169 |
CL | 5.764 |
T12 | 0.795 |
hERG | 0.032 |
Ames | 0.081 |
ROA | 0.098 |
SkinSen | 0.959 |
Carcinogencity | 0.293 |
EI | 0.912 |
Respiratory | 0.927 |
NR-Aromatase | 0.167 |
Antiviral | Yes |
Prediction | 0.579427 |