Chemoinformaics analysis of Fargesin
Molecular Weight | 370.401 | nRot | 4 |
Heavy Atom Molecular Weight | 348.225 | nRig | 25 |
Exact Molecular Weight | 370.142 | nRing | 5 |
Solubility: LogS | -4.757 | nHRing | 3 |
Solubility: LogP | 3.308 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 54.5514 |
nHD | 0 | BPOL | 32.4866 |
QED | 0.821 |
Synth | 3.629 |
Natural Product Likeliness | 0.749 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.973 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.926 |
MDCK | 0.0000766 |
BBB | 0.271 |
PPB | 0.920425 |
VDSS | 1.051 |
FU | 0.0248011 |
CYP1A2-inh | 0.309 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.893 |
CYP2c19-sub | 0.623 |
CYP2c9-inh | 0.753 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.813 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.961 |
CYP3a4-sub | 0.64 |
CL | 15.378 |
T12 | 0.154 |
hERG | 0.515 |
Ames | 0.566 |
ROA | 0.027 |
SkinSen | 0.825 |
Carcinogencity | 0.846 |
EI | 0.323 |
Respiratory | 0.537 |
NR-Aromatase | 0.571 |
Antiviral | Yes |
Prediction | 0.505798 |