Chemoinformaics analysis of ZEARALENONE
Molecular Weight | 318.369 | nRot | 0 |
Heavy Atom Molecular Weight | 296.193 | nRig | 21 |
Exact Molecular Weight | 318.147 | nRing | 2 |
Solubility: LogS | -3.236 | nHRing | 1 |
Solubility: LogP | 3.156 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 48.7394 |
nHD | 2 | BPOL | 25.5426 |
QED | 0.566 |
Synth | 3.792 |
Natural Product Likeliness | 1.936 |
NR-PPAR-gamma | 0.973 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.008 |
CACO-2 | -4.721 |
MDCK | 0.0000248 |
BBB | 0.108 |
PPB | 0.95982 |
VDSS | 0.846 |
FU | 0.0264819 |
CYP1A2-inh | 0.874 |
CYP1A2-sub | 0.223 |
CYP2c19-inh | 0.33 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.366 |
CYP2c9-sub | 0.949 |
CYP2d6-inh | 0.921 |
CYP2d6-sub | 0.724 |
CYP3a4-inh | 0.596 |
CYP3a4-sub | 0.116 |
CL | 15.724 |
T12 | 0.931 |
hERG | 0.015 |
Ames | 0.03 |
ROA | 0.015 |
SkinSen | 0.38 |
Carcinogencity | 0.061 |
EI | 0.277 |
Respiratory | 0.298 |
NR-Aromatase | 0.031 |
Antiviral | Yes |
Prediction | 0.757885 |