Chemoinformaics analysis of 1-Hydroxy-3,5,6,7-tetramethoxyxanthen-9-one
Molecular Weight | 332.308 | nRot | 4 |
Heavy Atom Molecular Weight | 316.18 | nRig | 17 |
Exact Molecular Weight | 332.09 | nRing | 3 |
Solubility: LogS | -3.569 | nHRing | 1 |
Solubility: LogP | 2.788 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 7 | No. of Arom Bond | 16 |
nHA | 7 | APOL | 44.6727 |
nHD | 1 | BPOL | 25.5993 |
QED | 0.735 |
Synth | 2.373 |
Natural Product Likeliness | 1.151 |
NR-PPAR-gamma | 0.776 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.952 |
Pgp-sub | 0.001 |
HIA | 0.015 |
CACO-2 | -4.751 |
MDCK | 0.0000393 |
BBB | 0.028 |
PPB | 0.75879 |
VDSS | 0.948 |
FU | 0.28075 |
CYP1A2-inh | 0.691 |
CYP1A2-sub | 0.981 |
CYP2c19-inh | 0.313 |
CYP2c19-sub | 0.843 |
CYP2c9-inh | 0.407 |
CYP2c9-sub | 0.91 |
CYP2d6-inh | 0.153 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.459 |
CYP3a4-sub | 0.464 |
CL | 5.608 |
T12 | 0.576 |
hERG | 0.026 |
Ames | 0.522 |
ROA | 0.451 |
SkinSen | 0.618 |
Carcinogencity | 0.032 |
EI | 0.348 |
Respiratory | 0.446 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.805083 |