Chemoinformaics analysis of FLORIDANINE
Molecular Weight | 441.477 | nRot | 2 |
Heavy Atom Molecular Weight | 410.229 | nRig | 22 |
Exact Molecular Weight | 441.2 | nRing | 2 |
Solubility: LogS | -1.613 | nHRing | 2 |
Solubility: LogP | 0.773 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 64.0586 |
nHD | 2 | BPOL | 41.4894 |
QED | 0.435 |
Synth | 5.985 |
Natural Product Likeliness | 1.859 |
NR-PPAR-gamma | 0.079 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.439 |
Pgp-sub | 0.067 |
HIA | 0.355 |
CACO-2 | -5.334 |
MDCK | 0.000108817 |
BBB | 0.13 |
PPB | 0.227666 |
VDSS | 0.656 |
FU | 0.840464 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.093 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.691 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.341 |
CYP3a4-inh | 0.061 |
CYP3a4-sub | 0.434 |
CL | 2.51 |
T12 | 0.604 |
hERG | 0.034 |
Ames | 0.986 |
ROA | 0.553 |
SkinSen | 0.451 |
Carcinogencity | 0.698 |
EI | 0.014 |
Respiratory | 0.04 |
NR-Aromatase | 0.522 |
Antiviral | Yes |
Prediction | 0.669426 |