Chemoinformaics analysis of Fagomine
Molecular Weight | 147.174 | nRot | 1 |
Heavy Atom Molecular Weight | 134.07 | nRig | 20 |
Exact Molecular Weight | 147.09 | nRing | 1 |
Solubility: LogS | -4.093 | nHRing | 1 |
Solubility: LogP | 3.282 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 6 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 22.1943 |
nHD | 4 | BPOL | 13.6117 |
QED | 0.558 |
Synth | 2.927 |
Natural Product Likeliness | 1.538 |
NR-PPAR-gamma | 0.786 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.034 |
Pgp-sub | 0.009 |
HIA | 0.047 |
CACO-2 | -4.918 |
MDCK | 0.0000102 |
BBB | 0.011 |
PPB | 0.948031 |
VDSS | 0.676 |
FU | 0.100448 |
CYP1A2-inh | 0.889 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.277 |
CYP2c19-sub | 0.202 |
CYP2c9-inh | 0.657 |
CYP2c9-sub | 0.942 |
CYP2d6-inh | 0.404 |
CYP2d6-sub | 0.731 |
CYP3a4-inh | 0.255 |
CYP3a4-sub | 0.119 |
CL | 1.714 |
T12 | 0.663 |
hERG | 0.049 |
Ames | 0.364 |
ROA | 0.199 |
SkinSen | 0.732 |
Carcinogencity | 0.025 |
EI | 0.71 |
Respiratory | 0.087 |
NR-Aromatase | 0.711 |
Antiviral | No |
Prediction | 0.970717 |