Chemoinformaics analysis of PURPURIN
Molecular Weight | 256.213 | nRot | 0 |
Heavy Atom Molecular Weight | 248.149 | nRig | 19 |
Exact Molecular Weight | 256.037 | nRing | 3 |
Solubility: LogS | -4.044 | nHRing | 0 |
Solubility: LogP | 2.726 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 32.7243 |
nHD | 3 | BPOL | 9.76166 |
QED | 0.424 |
Synth | 2.529 |
Natural Product Likeliness | 0.901 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.059 |
Pgp-sub | 0 |
HIA | 0.768 |
CACO-2 | -4.894 |
MDCK | 0.0000166 |
BBB | 0.03 |
PPB | 0.975836 |
VDSS | 0.617 |
FU | 0.0257799 |
CYP1A2-inh | 0.939 |
CYP1A2-sub | 0.092 |
CYP2c19-inh | 0.094 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.463 |
CYP2c9-sub | 0.514 |
CYP2d6-inh | 0.334 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.398 |
CYP3a4-sub | 0.118 |
CL | 6.371 |
T12 | 0.333 |
hERG | 0.019 |
Ames | 0.793 |
ROA | 0.124 |
SkinSen | 0.867 |
Carcinogencity | 0.595 |
EI | 0.948 |
Respiratory | 0.284 |
NR-Aromatase | 0.169 |
Antiviral | Yes |
Prediction | 0.688264 |