Chemoinformaics analysis of Ardisianone
Molecular Weight | 406.563 | nRot | 16 |
Heavy Atom Molecular Weight | 368.259 | nRig | 8 |
Exact Molecular Weight | 406.272 | nRing | 1 |
Solubility: LogS | -4.437 | nHRing | 0 |
Solubility: LogP | 6.992 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 69.4281 |
nHD | 0 | BPOL | 44.1979 |
QED | 0.146 |
Synth | 2.702 |
Natural Product Likeliness | 0.882 |
NR-PPAR-gamma | 0.719 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.906 |
Pgp-sub | 0.056 |
HIA | 0.012 |
CACO-2 | -5.074 |
MDCK | 0.000017 |
BBB | 0.09 |
PPB | 0.993366 |
VDSS | 4.559 |
FU | 0.0115325 |
CYP1A2-inh | 0.777 |
CYP1A2-sub | 0.336 |
CYP2c19-inh | 0.75 |
CYP2c19-sub | 0.182 |
CYP2c9-inh | 0.397 |
CYP2c9-sub | 0.98 |
CYP2d6-inh | 0.722 |
CYP2d6-sub | 0.348 |
CYP3a4-inh | 0.609 |
CYP3a4-sub | 0.082 |
CL | 3.864 |
T12 | 0.72 |
hERG | 0.014 |
Ames | 0.022 |
ROA | 0.032 |
SkinSen | 0.965 |
Carcinogencity | 0.078 |
EI | 0.969 |
Respiratory | 0.871 |
NR-Aromatase | 0.384 |
Antiviral | Yes |
Prediction | 0.826306 |