Chemoinformaics analysis of Zederone
Molecular Weight | 246.306 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 17 |
Exact Molecular Weight | 246.126 | nRing | 3 |
Solubility: LogS | -4.664 | nHRing | 2 |
Solubility: LogP | 3.533 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 3 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 39.4583 |
nHD | 0 | BPOL | 22.3977 |
QED | 0.521 |
Synth | 4.694 |
Natural Product Likeliness | 3.268 |
NR-PPAR-gamma | 0.092 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.034 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.606 |
MDCK | 0.0000231 |
BBB | 0.033 |
PPB | 0.939688 |
VDSS | 3.318 |
FU | 0.0466145 |
CYP1A2-inh | 0.419 |
CYP1A2-sub | 0.519 |
CYP2c19-inh | 0.559 |
CYP2c19-sub | 0.624 |
CYP2c9-inh | 0.282 |
CYP2c9-sub | 0.095 |
CYP2d6-inh | 0.076 |
CYP2d6-sub | 0.541 |
CYP3a4-inh | 0.522 |
CYP3a4-sub | 0.275 |
CL | 13.397 |
T12 | 0.21 |
hERG | 0.01 |
Ames | 0.127 |
ROA | 0.816 |
SkinSen | 0.394 |
Carcinogencity | 0.735 |
EI | 0.014 |
Respiratory | 0.967 |
NR-Aromatase | 0.478 |
Antiviral | Yes |
Prediction | 0.783565 |