Chemoinformaics analysis of 5,8-trihydroxy-3-methoxyxanthone
Molecular Weight | 598.51 | nRot | 7 |
Heavy Atom Molecular Weight | 568.27 | nRig | 29 |
Exact Molecular Weight | 598.153 | nRing | 5 |
Solubility: LogS | -3.173 | nHRing | 3 |
Solubility: LogP | -1.283 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 16 | No. of Arom Bond | 16 |
nHA | 16 | APOL | 76.2558 |
nHD | 9 | BPOL | 41.3802 |
QED | 0.126 |
Synth | 4.745 |
Natural Product Likeliness | 1.809 |
NR-PPAR-gamma | 0.904 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.992 |
HIA | 0.979 |
CACO-2 | -6.356 |
MDCK | 0.0000994 |
BBB | 0.292 |
PPB | 0.694943 |
VDSS | 0.728 |
FU | 0.267128 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.044 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.101 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.293 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.003 |
CL | 1.281 |
T12 | 0.35 |
hERG | 0.007 |
Ames | 0.783 |
ROA | 0.026 |
SkinSen | 0.023 |
Carcinogencity | 0.287 |
EI | 0.007 |
Respiratory | 0.012 |
NR-Aromatase | 0.881 |
Antiviral | Yes |
Prediction | 0.643495 |