Chemoinformaics analysis of BETA-FAGARINE
Molecular Weight | 259.261 | nRot | 3 |
Heavy Atom Molecular Weight | 246.157 | nRig | 15 |
Exact Molecular Weight | 259.084 | nRing | 3 |
Solubility: LogS | -3.358 | nHRing | 2 |
Solubility: LogP | 2.585 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | 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 | 4 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 36.3563 |
nHD | 0 | BPOL | 21.1257 |
QED | 0.723 |
Synth | 2.523 |
Natural Product Likeliness | 0.891 |
NR-PPAR-gamma | 0.923 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.017 |
CACO-2 | -4.766 |
MDCK | 0.0000343 |
BBB | 0.239 |
PPB | 0.866043 |
VDSS | 0.413 |
FU | 0.0947906 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.863 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.52 |
CYP2c9-sub | 0.866 |
CYP2d6-inh | 0.486 |
CYP2d6-sub | 0.907 |
CYP3a4-inh | 0.749 |
CYP3a4-sub | 0.663 |
CL | 8.747 |
T12 | 0.555 |
hERG | 0.068 |
Ames | 0.635 |
ROA | 0.739 |
SkinSen | 0.449 |
Carcinogencity | 0.667 |
EI | 0.087 |
Respiratory | 0.903 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.702761 |