Chemoinformaics analysis of 3-Methoxyflavone
Molecular Weight | 252.269 | nRot | 2 |
Heavy Atom Molecular Weight | 240.173 | nRig | 18 |
Exact Molecular Weight | 252.079 | nRing | 3 |
Solubility: LogS | -4.396 | nHRing | 1 |
Solubility: LogP | 3.599 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | 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 | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 3 | No. of Arom Bond | 17 |
nHA | 3 | APOL | 37.1275 |
nHD | 0 | BPOL | 16.3785 |
QED | 0.701 |
Synth | 1.764 |
Natural Product Likeliness | 0.446 |
NR-PPAR-gamma | 0.255 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.679 |
MDCK | 0.000018 |
BBB | 0.071 |
PPB | 0.947693 |
VDSS | 0.472 |
FU | 0.0295277 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.862 |
CYP2c19-inh | 0.909 |
CYP2c19-sub | 0.148 |
CYP2c9-inh | 0.742 |
CYP2c9-sub | 0.874 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.493 |
CYP3a4-inh | 0.117 |
CYP3a4-sub | 0.263 |
CL | 2.35 |
T12 | 0.324 |
hERG | 0.037 |
Ames | 0.557 |
ROA | 0.047 |
SkinSen | 0.13 |
Carcinogencity | 0.722 |
EI | 0.784 |
Respiratory | 0.145 |
NR-Aromatase | 0.87 |
Antiviral | Yes |
Prediction | 0.758206 |