Chemoinformaics analysis of DIOSMETIN 7-GLUCURONIDE
Molecular Weight | 476.39 | nRot | 5 |
Heavy Atom Molecular Weight | 456.23 | nRig | 25 |
Exact Molecular Weight | 476.095 | nRing | 4 |
Solubility: LogS | -4.058 | nHRing | 2 |
Solubility: LogP | 1.133 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | 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 | 12 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 59.6999 |
nHD | 6 | BPOL | 28.7441 |
QED | 0.292 |
Synth | 3.952 |
Natural Product Likeliness | 1.661 |
NR-PPAR-gamma | 0.952 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.919 |
HIA | 0.841 |
CACO-2 | -6.433 |
MDCK | 0.0000419 |
BBB | 0.04 |
PPB | 0.821593 |
VDSS | 0.583 |
FU | 0.127861 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.074 |
CYP2c19-inh | 0.028 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.431 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.177 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.005 |
CL | 1.144 |
T12 | 0.788 |
hERG | 0.016 |
Ames | 0.089 |
ROA | 0.032 |
SkinSen | 0.031 |
Carcinogencity | 0.252 |
EI | 0.009 |
Respiratory | 0.083 |
NR-Aromatase | 0.776 |
Antiviral | Yes |
Prediction | 0.867875 |