Chemoinformaics analysis of 3-methoxy-7-hydroxy-3?,4?- methylenedioxyflavone
Molecular Weight | 312.277 | nRot | 2 |
Heavy Atom Molecular Weight | 300.181 | nRig | 22 |
Exact Molecular Weight | 312.063 | nRing | 4 |
Solubility: LogS | -4.219 | nHRing | 2 |
Solubility: LogP | 3.338 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | 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 | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 41.2035 |
nHD | 1 | BPOL | 19.8505 |
QED | 0.784 |
Synth | 2.288 |
Natural Product Likeliness | 0.912 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.925 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.696 |
MDCK | 0.000028 |
BBB | 0.018 |
PPB | 0.960412 |
VDSS | 0.657 |
FU | 0.0500676 |
CYP1A2-inh | 0.985 |
CYP1A2-sub | 0.472 |
CYP2c19-inh | 0.963 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0.748 |
CYP2c9-sub | 0.918 |
CYP2d6-inh | 0.967 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.93 |
CYP3a4-sub | 0.16 |
CL | 10.923 |
T12 | 0.568 |
hERG | 0.03 |
Ames | 0.449 |
ROA | 0.106 |
SkinSen | 0.21 |
Carcinogencity | 0.923 |
EI | 0.461 |
Respiratory | 0.249 |
NR-Aromatase | 0.792 |
Antiviral | Yes |
Prediction | 0.847221 |