Chemoinformaics analysis of Aglafoline
Molecular Weight | 492.524 | nRot | 6 |
Heavy Atom Molecular Weight | 464.3 | nRig | 27 |
Exact Molecular Weight | 492.178 | nRing | 5 |
Solubility: LogS | -4.884 | nHRing | 1 |
Solubility: LogP | 3.52 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 8 | No. of Arom Bond | 18 |
nHA | 8 | APOL | 71.8462 |
nHD | 2 | BPOL | 37.6378 |
QED | 0.506 |
Synth | 3.915 |
Natural Product Likeliness | 1.442 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.992 |
Pgp-sub | 0.017 |
HIA | 0.007 |
CACO-2 | -5.287 |
MDCK | 0.0000529 |
BBB | 0.673 |
PPB | 0.85041 |
VDSS | 1.444 |
FU | 0.087744 |
CYP1A2-inh | 0.055 |
CYP1A2-sub | 0.768 |
CYP2c19-inh | 0.756 |
CYP2c19-sub | 0.818 |
CYP2c9-inh | 0.722 |
CYP2c9-sub | 0.511 |
CYP2d6-inh | 0.101 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.957 |
CYP3a4-sub | 0.887 |
CL | 9.29 |
T12 | 0.17 |
hERG | 0.418 |
Ames | 0.35 |
ROA | 0.344 |
SkinSen | 0.029 |
Carcinogencity | 0.101 |
EI | 0.014 |
Respiratory | 0.728 |
NR-Aromatase | 0.928 |
Antiviral | Yes |
Prediction | 0.919585 |