Chemoinformaics analysis of PYGMAEOCIN A
Molecular Weight | 358.39 | nRot | 1 |
Heavy Atom Molecular Weight | 336.214 | nRig | 22 |
Exact Molecular Weight | 358.142 | nRing | 4 |
Solubility: LogS | -4.526 | nHRing | 2 |
Solubility: LogP | 3.668 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 52.8814 |
nHD | 1 | BPOL | 28.1466 |
QED | 0.613 |
Synth | 4.349 |
Natural Product Likeliness | 2.405 |
NR-PPAR-gamma | 0.939 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.973 |
Pgp-sub | 0.002 |
HIA | 0.232 |
CACO-2 | -4.855 |
MDCK | 0.0000256 |
BBB | 0.116 |
PPB | 0.949969 |
VDSS | 0.225 |
FU | 0.0792094 |
CYP1A2-inh | 0.274 |
CYP1A2-sub | 0.619 |
CYP2c19-inh | 0.588 |
CYP2c19-sub | 0.591 |
CYP2c9-inh | 0.738 |
CYP2c9-sub | 0.761 |
CYP2d6-inh | 0.041 |
CYP2d6-sub | 0.239 |
CYP3a4-inh | 0.38 |
CYP3a4-sub | 0.41 |
CL | 1.293 |
T12 | 0.122 |
hERG | 0.001 |
Ames | 0.023 |
ROA | 0.932 |
SkinSen | 0.133 |
Carcinogencity | 0.381 |
EI | 0.215 |
Respiratory | 0.126 |
NR-Aromatase | 0.893 |
Antiviral | No |
Prediction | 0.557327 |