Chemoinformaics analysis of 3-(1,3-BENZODIOXOL-5-YL)-5,7-DIHYDROXY-6-METHOXYCHROMEN-4-ONE
Molecular Weight | 328.276 | nRot | 2 |
Heavy Atom Molecular Weight | 316.18 | nRig | 22 |
Exact Molecular Weight | 328.058 | nRing | 4 |
Solubility: LogS | -4.012 | nHRing | 2 |
Solubility: LogP | 2.825 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
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 | 12 | 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 | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 42.0055 |
nHD | 2 | BPOL | 19.8505 |
QED | 0.746 |
Synth | 2.566 |
Natural Product Likeliness | 1.324 |
NR-PPAR-gamma | 0.935 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.16 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.835 |
MDCK | 0.0000202 |
BBB | 0.007 |
PPB | 0.967651 |
VDSS | 0.538 |
FU | 0.060056 |
CYP1A2-inh | 0.96 |
CYP1A2-sub | 0.374 |
CYP2c19-inh | 0.919 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.838 |
CYP2c9-sub | 0.813 |
CYP2d6-inh | 0.861 |
CYP2d6-sub | 0.754 |
CYP3a4-inh | 0.739 |
CYP3a4-sub | 0.114 |
CL | 8.879 |
T12 | 0.461 |
hERG | 0.065 |
Ames | 0.129 |
ROA | 0.376 |
SkinSen | 0.838 |
Carcinogencity | 0.719 |
EI | 0.767 |
Respiratory | 0.261 |
NR-Aromatase | 0.379 |
Antiviral | Yes |
Prediction | 0.847221 |