Chemoinformaics analysis of Flindersiamine
Molecular Weight | 273.244 | nRot | 2 |
Heavy Atom Molecular Weight | 262.156 | nRig | 19 |
Exact Molecular Weight | 273.064 | nRing | 4 |
Solubility: LogS | -3.771 | nHRing | 3 |
Solubility: LogP | 2.598 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 6 | APOL | 35.8247 |
nHD | 0 | BPOL | 20.8553 |
QED | 0.715 |
Synth | 2.91 |
Natural Product Likeliness | 1.246 |
NR-PPAR-gamma | 0.762 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.007 |
CACO-2 | -4.778 |
MDCK | 0.0000335 |
BBB | 0.084 |
PPB | 0.90615 |
VDSS | 0.524 |
FU | 0.0603398 |
CYP1A2-inh | 0.973 |
CYP1A2-sub | 0.877 |
CYP2c19-inh | 0.943 |
CYP2c19-sub | 0.663 |
CYP2c9-inh | 0.692 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.771 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.88 |
CYP3a4-sub | 0.313 |
CL | 12.745 |
T12 | 0.351 |
hERG | 0.042 |
Ames | 0.601 |
ROA | 0.409 |
SkinSen | 0.583 |
Carcinogencity | 0.908 |
EI | 0.092 |
Respiratory | 0.939 |
NR-Aromatase | 0.78 |
Antiviral | Yes |
Prediction | 0.689827 |