Chemoinformaics analysis of PURPURASCENIN
Molecular Weight | 462.451 | nRot | 9 |
Heavy Atom Molecular Weight | 436.243 | nRig | 18 |
Exact Molecular Weight | 462.153 | nRing | 3 |
Solubility: LogS | -3.964 | nHRing | 1 |
Solubility: LogP | 2.522 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 63.7666 |
nHD | 0 | BPOL | 42.5754 |
QED | 0.469 |
Synth | 2.678 |
Natural Product Likeliness | 0.966 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.021 |
CACO-2 | -4.565 |
MDCK | 0.0000216 |
BBB | 0.058 |
PPB | 0.620209 |
VDSS | 0.912 |
FU | 0.53566 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.994 |
CYP2c19-inh | 0.182 |
CYP2c19-sub | 0.933 |
CYP2c9-inh | 0.321 |
CYP2c9-sub | 0.908 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.909 |
CYP3a4-inh | 0.463 |
CYP3a4-sub | 0.907 |
CL | 4.24 |
T12 | 0.357 |
hERG | 0.382 |
Ames | 0.079 |
ROA | 0.318 |
SkinSen | 0.102 |
Carcinogencity | 0.04 |
EI | 0.088 |
Respiratory | 0.019 |
NR-Aromatase | 0.86 |
Antiviral | Yes |
Prediction | 0.81319 |