Chemoinformaics analysis of Phaseollidin
Molecular Weight | 324.376 | nRot | 2 |
Heavy Atom Molecular Weight | 304.216 | nRig | 21 |
Exact Molecular Weight | 324.136 | nRing | 4 |
Solubility: LogS | -3.125 | nHRing | 2 |
Solubility: LogP | 4.858 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 49.9439 |
nHD | 2 | BPOL | 23.5361 |
QED | 0.812 |
Synth | 3.611 |
Natural Product Likeliness | 2.658 |
NR-PPAR-gamma | 0.884 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.023 |
Pgp-sub | 0.002 |
HIA | 0.005 |
CACO-2 | -4.794 |
MDCK | 0.0000159 |
BBB | 0.049 |
PPB | 0.991081 |
VDSS | 2.529 |
FU | 0.0166777 |
CYP1A2-inh | 0.793 |
CYP1A2-sub | 0.882 |
CYP2c19-inh | 0.959 |
CYP2c19-sub | 0.393 |
CYP2c9-inh | 0.877 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.892 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.515 |
CYP3a4-sub | 0.341 |
CL | 15.354 |
T12 | 0.229 |
hERG | 0.106 |
Ames | 0.531 |
ROA | 0.466 |
SkinSen | 0.932 |
Carcinogencity | 0.173 |
EI | 0.496 |
Respiratory | 0.355 |
NR-Aromatase | 0.882 |
Antiviral | Yes |
Prediction | 0.805051 |