Chemoinformaics analysis of Aglaiondiol
Molecular Weight | 458.727 | nRot | 5 |
Heavy Atom Molecular Weight | 408.327 | nRig | 22 |
Exact Molecular Weight | 458.376 | nRing | 4 |
Solubility: LogS | -4.972 | nHRing | 0 |
Solubility: LogP | 4.592 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.8456 |
nHD | 2 | BPOL | 51.0284 |
QED | 0.45 |
Synth | 4.766 |
Natural Product Likeliness | 2.983 |
NR-PPAR-gamma | 0.08 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.602 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.855 |
MDCK | 0.0000119 |
BBB | 0.225 |
PPB | 0.922175 |
VDSS | 1.032 |
FU | 0.0258487 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.688 |
CYP2c19-inh | 0.079 |
CYP2c19-sub | 0.959 |
CYP2c9-inh | 0.219 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.86 |
CYP3a4-inh | 0.229 |
CYP3a4-sub | 0.326 |
CL | 5.492 |
T12 | 0.122 |
hERG | 0.026 |
Ames | 0.013 |
ROA | 0.161 |
SkinSen | 0.185 |
Carcinogencity | 0.022 |
EI | 0.087 |
Respiratory | 0.964 |
NR-Aromatase | 0.107 |
Antiviral | Yes |
Prediction | 0.57091 |