Chemoinformaics analysis of Calozeyloxanthone
Molecular Weight | 378.424 | nRot | 0 |
Heavy Atom Molecular Weight | 356.248 | nRig | 27 |
Exact Molecular Weight | 378.147 | nRing | 5 |
Solubility: LogS | -3.369 | nHRing | 2 |
Solubility: LogP | 5.914 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 5 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 57.0894 |
nHD | 2 | BPOL | 26.4106 |
QED | 0.426 |
Synth | 3.793 |
Natural Product Likeliness | 2.348 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.225 |
Pgp-sub | 0.774 |
HIA | 0.03 |
CACO-2 | -4.948 |
MDCK | 0.0000126 |
BBB | 0.01 |
PPB | 0.948903 |
VDSS | 0.869 |
FU | 0.0735863 |
CYP1A2-inh | 0.884 |
CYP1A2-sub | 0.788 |
CYP2c19-inh | 0.922 |
CYP2c19-sub | 0.096 |
CYP2c9-inh | 0.873 |
CYP2c9-sub | 0.961 |
CYP2d6-inh | 0.783 |
CYP2d6-sub | 0.516 |
CYP3a4-inh | 0.322 |
CYP3a4-sub | 0.2 |
CL | 1.97 |
T12 | 0.248 |
hERG | 0.02 |
Ames | 0.641 |
ROA | 0.27 |
SkinSen | 0.376 |
Carcinogencity | 0.493 |
EI | 0.273 |
Respiratory | 0.822 |
NR-Aromatase | 0.896 |
Antiviral | Yes |
Prediction | 0.596331 |