Chemoinformaics analysis of peroxidase
Molecular Weight | 240.258 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 7 |
Exact Molecular Weight | 240.079 | nRing | 3 |
Solubility: LogS | -4.158 | nHRing | 1 |
Solubility: LogP | 3.402 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 35.4575 |
nHD | 0 | BPOL | 15.5105 |
QED | 0.421 |
Synth | 1.567 |
Natural Product Likeliness | -0.009 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.627 |
Pgp-sub | 0.018 |
HIA | 0.002 |
CACO-2 | -4.494 |
MDCK | 0.0000203 |
BBB | 0.773 |
PPB | 0.944503 |
VDSS | 0.258 |
FU | 0.0540444 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.836 |
CYP2c19-inh | 0.941 |
CYP2c19-sub | 0.666 |
CYP2c9-inh | 0.72 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.02 |
CYP2d6-sub | 0.804 |
CYP3a4-inh | 0.359 |
CYP3a4-sub | 0.238 |
CL | 9.527 |
T12 | 0.851 |
hERG | 0.026 |
Ames | 0.008 |
ROA | 0.027 |
SkinSen | 0.951 |
Carcinogencity | 0.49 |
EI | 0.978 |
Respiratory | 0.535 |
NR-Aromatase | 0.068 |
Antiviral | No |
Prediction | 0.635691 |