Chemoinformaics analysis of OVALITENONE
Molecular Weight | 338.315 | nRot | 5 |
Heavy Atom Molecular Weight | 324.203 | nRig | 22 |
Exact Molecular Weight | 338.079 | nRing | 4 |
Solubility: LogS | -4.767 | nHRing | 2 |
Solubility: LogP | 3.309 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 6 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 45.8771 |
nHD | 0 | BPOL | 22.7249 |
QED | 0.522 |
Synth | 2.456 |
Natural Product Likeliness | 0.427 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.041 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.706 |
MDCK | 0.0000448 |
BBB | 0.166 |
PPB | 0.947254 |
VDSS | 0.533 |
FU | 0.0430606 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.347 |
CYP2c19-inh | 0.977 |
CYP2c19-sub | 0.104 |
CYP2c9-inh | 0.934 |
CYP2c9-sub | 0.887 |
CYP2d6-inh | 0.929 |
CYP2d6-sub | 0.703 |
CYP3a4-inh | 0.949 |
CYP3a4-sub | 0.219 |
CL | 14.355 |
T12 | 0.266 |
hERG | 0.223 |
Ames | 0.346 |
ROA | 0.227 |
SkinSen | 0.063 |
Carcinogencity | 0.853 |
EI | 0.611 |
Respiratory | 0.863 |
NR-Aromatase | 0.129 |
Antiviral | Yes |
Prediction | 0.837502 |