Chemoinformaics analysis of AGLALACTONE
Molecular Weight | 314.293 | nRot | 3 |
Heavy Atom Molecular Weight | 300.181 | nRig | 20 |
Exact Molecular Weight | 314.079 | nRing | 4 |
Solubility: LogS | -4.668 | nHRing | 2 |
Solubility: LogP | 3.8 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 42.5371 |
nHD | 0 | BPOL | 23.5929 |
QED | 0.797 |
Synth | 2.574 |
Natural Product Likeliness | 0.813 |
NR-PPAR-gamma | 0.66 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.989 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.677 |
MDCK | 0.000027 |
BBB | 0.026 |
PPB | 0.953492 |
VDSS | 0.602 |
FU | 0.0632291 |
CYP1A2-inh | 0.963 |
CYP1A2-sub | 0.63 |
CYP2c19-inh | 0.928 |
CYP2c19-sub | 0.132 |
CYP2c9-inh | 0.834 |
CYP2c9-sub | 0.925 |
CYP2d6-inh | 0.677 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.694 |
CYP3a4-sub | 0.245 |
CL | 13.498 |
T12 | 0.191 |
hERG | 0.016 |
Ames | 0.165 |
ROA | 0.044 |
SkinSen | 0.089 |
Carcinogencity | 0.828 |
EI | 0.135 |
Respiratory | 0.483 |
NR-Aromatase | 0.658 |
Antiviral | Yes |
Prediction | 0.875954 |