Chemoinformaics analysis of Meliternatin
Molecular Weight | 370.313 | nRot | 3 |
Heavy Atom Molecular Weight | 356.201 | nRig | 26 |
Exact Molecular Weight | 370.069 | nRing | 5 |
Solubility: LogS | -5.056 | nHRing | 3 |
Solubility: LogP | 3.329 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 8 | No. of Arom Bond | 17 |
nHA | 8 | APOL | 47.4811 |
nHD | 0 | BPOL | 27.0649 |
QED | 0.696 |
Synth | 2.678 |
Natural Product Likeliness | 1.144 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.669 |
MDCK | 0.0000535 |
BBB | 0.049 |
PPB | 0.881656 |
VDSS | 0.822 |
FU | 0.0828326 |
CYP1A2-inh | 0.929 |
CYP1A2-sub | 0.434 |
CYP2c19-inh | 0.974 |
CYP2c19-sub | 0.166 |
CYP2c9-inh | 0.887 |
CYP2c9-sub | 0.938 |
CYP2d6-inh | 0.785 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.944 |
CYP3a4-sub | 0.151 |
CL | 9.744 |
T12 | 0.2 |
hERG | 0.049 |
Ames | 0.543 |
ROA | 0.036 |
SkinSen | 0.115 |
Carcinogencity | 0.956 |
EI | 0.333 |
Respiratory | 0.272 |
NR-Aromatase | 0.493 |
Antiviral | Yes |
Prediction | 0.609076 |