Chemoinformaics analysis of FRANGULANINE
Molecular Weight | 500.684 | nRot | 8 |
Heavy Atom Molecular Weight | 456.332 | nRig | 21 |
Exact Molecular Weight | 500.336 | nRing | 3 |
Solubility: LogS | -4.218 | nHRing | 2 |
Solubility: LogP | 3.877 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 83.7069 |
nHD | 3 | BPOL | 51.9011 |
QED | 0.599 |
Synth | 5.731 |
Natural Product Likeliness | 1.078 |
NR-PPAR-gamma | 0.113 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.994 |
Pgp-sub | 0.056 |
HIA | 0.045 |
CACO-2 | -5.157 |
MDCK | 0.00000891 |
BBB | 0.371 |
PPB | 0.823871 |
VDSS | 1.189 |
FU | 0.0419454 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.78 |
CYP2c19-sub | 0.911 |
CYP2c9-inh | 0.868 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.256 |
CYP2d6-sub | 0.887 |
CYP3a4-inh | 0.932 |
CYP3a4-sub | 0.754 |
CL | 6.15 |
T12 | 0.192 |
hERG | 0.485 |
Ames | 0.054 |
ROA | 0.369 |
SkinSen | 0.034 |
Carcinogencity | 0.119 |
EI | 0.006 |
Respiratory | 0.851 |
NR-Aromatase | 0.108 |
Antiviral | Yes |
Prediction | 0.681514 |