Chemoinformaics analysis of Phaseollin
Molecular Weight | 322.36 | nRot | 0 |
Heavy Atom Molecular Weight | 304.216 | nRig | 25 |
Exact Molecular Weight | 322.121 | nRing | 5 |
Solubility: LogS | -3.216 | nHRing | 3 |
Solubility: LogP | 4.494 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 3 |
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 | 18 | 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 | 48.6103 |
nHD | 1 | BPOL | 23.2657 |
QED | 0.79 |
Synth | 3.771 |
Natural Product Likeliness | 2.953 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.846 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.893 |
MDCK | 0.0000141 |
BBB | 0.075 |
PPB | 0.996104 |
VDSS | 1.421 |
FU | 0.00687185 |
CYP1A2-inh | 0.83 |
CYP1A2-sub | 0.849 |
CYP2c19-inh | 0.948 |
CYP2c19-sub | 0.786 |
CYP2c9-inh | 0.891 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.951 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.853 |
CYP3a4-sub | 0.622 |
CL | 4.713 |
T12 | 0.144 |
hERG | 0.545 |
Ames | 0.594 |
ROA | 0.414 |
SkinSen | 0.841 |
Carcinogencity | 0.847 |
EI | 0.15 |
Respiratory | 0.793 |
NR-Aromatase | 0.927 |
Antiviral | Yes |
Prediction | 0.761753 |