Chemoinformaics analysis of 1,3,8-Trihydroxy-5-methoxy-xanthen-9-one
Molecular Weight | 274.228 | nRot | 1 |
Heavy Atom Molecular Weight | 264.148 | nRig | 17 |
Exact Molecular Weight | 274.048 | nRing | 3 |
Solubility: LogS | -3.584 | nHRing | 1 |
Solubility: LogP | 2.401 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 6 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 34.8599 |
nHD | 3 | BPOL | 14.3721 |
QED | 0.587 |
Synth | 2.45 |
Natural Product Likeliness | 1.688 |
NR-PPAR-gamma | 0.952 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.319 |
HIA | 0.036 |
CACO-2 | -4.956 |
MDCK | 0.00000901 |
BBB | 0.008 |
PPB | 0.918757 |
VDSS | 0.901 |
FU | 0.12447 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.905 |
CYP2c19-inh | 0.12 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.633 |
CYP2c9-sub | 0.929 |
CYP2d6-inh | 0.573 |
CYP2d6-sub | 0.492 |
CYP3a4-inh | 0.314 |
CYP3a4-sub | 0.112 |
CL | 7.692 |
T12 | 0.87 |
hERG | 0.005 |
Ames | 0.706 |
ROA | 0.104 |
SkinSen | 0.866 |
Carcinogencity | 0.072 |
EI | 0.933 |
Respiratory | 0.283 |
NR-Aromatase | 0.833 |
Antiviral | Yes |
Prediction | 0.68611 |