Chemoinformaics analysis of 1-HYDROXY-2,3,4,7-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 | -3.668 | nHRing | 1 |
Solubility: LogP | 2.676 | 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 | 2.406 |
Natural Product Likeliness | 1.087 |
NR-PPAR-gamma | 0.647 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -4.685 |
MDCK | 0.000032 |
BBB | 0.036 |
PPB | 0.761299 |
VDSS | 1.019 |
FU | 0.265542 |
CYP1A2-inh | 0.611 |
CYP1A2-sub | 0.983 |
CYP2c19-inh | 0.393 |
CYP2c19-sub | 0.867 |
CYP2c9-inh | 0.584 |
CYP2c9-sub | 0.899 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.869 |
CYP3a4-inh | 0.375 |
CYP3a4-sub | 0.587 |
CL | 2.897 |
T12 | 0.531 |
hERG | 0.09 |
Ames | 0.557 |
ROA | 0.645 |
SkinSen | 0.652 |
Carcinogencity | 0.071 |
EI | 0.325 |
Respiratory | 0.12 |
NR-Aromatase | 0.852 |
Antiviral | Yes |
Prediction | 0.722619 |