Chemoinformaics analysis of 1,6-Dihydroxy-3,5,7-trimethoxyxanthen-9-one
Molecular Weight | 318.281 | nRot | 3 |
Heavy Atom Molecular Weight | 304.169 | nRig | 17 |
Exact Molecular Weight | 318.074 | nRing | 3 |
Solubility: LogS | -3.838 | nHRing | 1 |
Solubility: LogP | 2.644 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 41.6691 |
nHD | 2 | BPOL | 21.8569 |
QED | 0.715 |
Synth | 2.45 |
Natural Product Likeliness | 1.416 |
NR-PPAR-gamma | 0.96 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.743 |
Pgp-sub | 0.003 |
HIA | 0.042 |
CACO-2 | -4.968 |
MDCK | 0.0000265 |
BBB | 0.011 |
PPB | 0.813868 |
VDSS | 0.945 |
FU | 0.237395 |
CYP1A2-inh | 0.887 |
CYP1A2-sub | 0.973 |
CYP2c19-inh | 0.148 |
CYP2c19-sub | 0.516 |
CYP2c9-inh | 0.519 |
CYP2c9-sub | 0.877 |
CYP2d6-inh | 0.303 |
CYP2d6-sub | 0.71 |
CYP3a4-inh | 0.356 |
CYP3a4-sub | 0.203 |
CL | 5.026 |
T12 | 0.768 |
hERG | 0.019 |
Ames | 0.588 |
ROA | 0.381 |
SkinSen | 0.786 |
Carcinogencity | 0.028 |
EI | 0.73 |
Respiratory | 0.421 |
NR-Aromatase | 0.88 |
Antiviral | Yes |
Prediction | 0.828355 |