Chemoinformaics analysis of OVALICHALCONE
Molecular Weight | 352.43 | nRot | 7 |
Heavy Atom Molecular Weight | 328.238 | nRig | 15 |
Exact Molecular Weight | 352.167 | nRing | 2 |
Solubility: LogS | -5.37 | nHRing | 0 |
Solubility: LogP | 5.163 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 55.951 |
nHD | 1 | BPOL | 28.417 |
QED | 0.441 |
Synth | 2.435 |
Natural Product Likeliness | 1.349 |
NR-PPAR-gamma | 0.911 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.943 |
Pgp-sub | 0.015 |
HIA | 0.011 |
CACO-2 | -4.788 |
MDCK | 0.0000224 |
BBB | 0.061 |
PPB | 0.961596 |
VDSS | 0.805 |
FU | 0.0386353 |
CYP1A2-inh | 0.913 |
CYP1A2-sub | 0.918 |
CYP2c19-inh | 0.959 |
CYP2c19-sub | 0.583 |
CYP2c9-inh | 0.903 |
CYP2c9-sub | 0.921 |
CYP2d6-inh | 0.581 |
CYP2d6-sub | 0.878 |
CYP3a4-inh | 0.688 |
CYP3a4-sub | 0.279 |
CL | 11.738 |
T12 | 0.321 |
hERG | 0.053 |
Ames | 0.291 |
ROA | 0.466 |
SkinSen | 0.852 |
Carcinogencity | 0.42 |
EI | 0.139 |
Respiratory | 0.921 |
NR-Aromatase | 0.81 |
Antiviral | Yes |
Prediction | 0.683113 |