Chemoinformaics analysis of Formomonetin-7- O-glucuronide
Molecular Weight | 444.392 | nRot | 5 |
Heavy Atom Molecular Weight | 424.232 | nRig | 25 |
Exact Molecular Weight | 444.106 | nRing | 4 |
Solubility: LogS | -4.206 | nHRing | 2 |
Solubility: LogP | 1.246 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 9 | APOL | 58.0959 |
nHD | 4 | BPOL | 28.7441 |
QED | 0.443 |
Synth | 3.662 |
Natural Product Likeliness | 1.149 |
NR-PPAR-gamma | 0.82 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.117 |
HIA | 0.441 |
CACO-2 | -6.376 |
MDCK | 0.0000595 |
BBB | 0.13 |
PPB | 0.798394 |
VDSS | 0.5 |
FU | 0.0946761 |
CYP1A2-inh | 0.063 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.854 |
CYP2d6-inh | 0.099 |
CYP2d6-sub | 0.493 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.014 |
CL | 0.931 |
T12 | 0.431 |
hERG | 0.076 |
Ames | 0.009 |
ROA | 0.38 |
SkinSen | 0.042 |
Carcinogencity | 0.822 |
EI | 0.009 |
Respiratory | 0.031 |
NR-Aromatase | 0.382 |
Antiviral | Yes |
Prediction | 0.850061 |