Chemoinformaics analysis of Xanthumin
Molecular Weight | 306.358 | nRot | 4 |
Heavy Atom Molecular Weight | 284.182 | nRig | 15 |
Exact Molecular Weight | 306.147 | nRing | 2 |
Solubility: LogS | -2.444 | nHRing | 1 |
Solubility: LogP | 1.583 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
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 | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 47.0694 |
nHD | 0 | BPOL | 28.1466 |
QED | 0.453 |
Synth | 4.445 |
Natural Product Likeliness | 2.717 |
NR-PPAR-gamma | 0.939 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.389 |
CACO-2 | -4.638 |
MDCK | 0.0000198 |
BBB | 0.969 |
PPB | 0.696015 |
VDSS | 0.879 |
FU | 0.282384 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.397 |
CYP2c9-inh | 0.097 |
CYP2c9-sub | 0.411 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.324 |
CYP3a4-inh | 0.466 |
CYP3a4-sub | 0.323 |
CL | 7.706 |
T12 | 0.306 |
hERG | 0.002 |
Ames | 0.022 |
ROA | 0.588 |
SkinSen | 0.154 |
Carcinogencity | 0.877 |
EI | 0.186 |
Respiratory | 0.97 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.850163 |