Chemoinformaics analysis of Meldenin
Molecular Weight | 454.607 | nRot | 2 |
Heavy Atom Molecular Weight | 416.303 | nRig | 27 |
Exact Molecular Weight | 454.272 | nRing | 5 |
Solubility: LogS | -4.786 | nHRing | 1 |
Solubility: LogP | 3.865 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 5 | No. of Arom Bond | 5 |
nHA | 5 | APOL | 76.1081 |
nHD | 1 | BPOL | 43.3299 |
QED | 0.476 |
Synth | 4.951 |
Natural Product Likeliness | 3.49 |
NR-PPAR-gamma | 0.157 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.987 |
Pgp-sub | 0.003 |
HIA | 0.027 |
CACO-2 | -4.912 |
MDCK | 0.0000206 |
BBB | 0.938 |
PPB | 0.9372 |
VDSS | 1.552 |
FU | 0.0757392 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.37 |
CYP2c19-inh | 0.117 |
CYP2c19-sub | 0.851 |
CYP2c9-inh | 0.297 |
CYP2c9-sub | 0.4 |
CYP2d6-inh | 0.162 |
CYP2d6-sub | 0.388 |
CYP3a4-inh | 0.546 |
CYP3a4-sub | 0.455 |
CL | 10.972 |
T12 | 0.057 |
hERG | 0.001 |
Ames | 0.016 |
ROA | 0.976 |
SkinSen | 0.009 |
Carcinogencity | 0.64 |
EI | 0.051 |
Respiratory | 0.983 |
NR-Aromatase | 0.788 |
Antiviral | Yes |
Prediction | 0.808818 |