Chemoinformaics analysis of 2H,10H-[1,3]Dioxolo[4,5-B]xanthen-10-one
Molecular Weight | 240.214 | nRot | 0 |
Heavy Atom Molecular Weight | 232.15 | nRig | 21 |
Exact Molecular Weight | 240.042 | nRing | 4 |
Solubility: LogS | -5.315 | nHRing | 2 |
Solubility: LogP | 3.351 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | 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 | 4 | No. of Arom Bond | 16 |
nHA | 4 | APOL | 31.9223 |
nHD | 0 | BPOL | 14.1017 |
QED | 0.567 |
Synth | 2.06 |
Natural Product Likeliness | 0.459 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.177 |
Pgp-sub | 0.005 |
HIA | 0.002 |
CACO-2 | -4.839 |
MDCK | 0.000032 |
BBB | 0.082 |
PPB | 0.925546 |
VDSS | 0.671 |
FU | 0.0824699 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.337 |
CYP2c19-inh | 0.941 |
CYP2c19-sub | 0.158 |
CYP2c9-inh | 0.615 |
CYP2c9-sub | 0.898 |
CYP2d6-inh | 0.952 |
CYP2d6-sub | 0.9 |
CYP3a4-inh | 0.898 |
CYP3a4-sub | 0.177 |
CL | 8.368 |
T12 | 0.17 |
hERG | 0.109 |
Ames | 0.819 |
ROA | 0.14 |
SkinSen | 0.78 |
Carcinogencity | 0.939 |
EI | 0.959 |
Respiratory | 0.439 |
NR-Aromatase | 0.369 |
Antiviral | Yes |
Prediction | 0.581414 |