Chemoinformaics analysis of DIOSMETIN-7-O-BETA-D-GLUCOSIDE
Molecular Weight | 462.407 | nRot | 5 |
Heavy Atom Molecular Weight | 440.231 | nRig | 24 |
Exact Molecular Weight | 462.116 | nRing | 4 |
Solubility: LogS | -3.865 | nHRing | 2 |
Solubility: LogP | 0.92 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 60.2314 |
nHD | 6 | BPOL | 29.8826 |
QED | 0.302 |
Synth | 3.884 |
Natural Product Likeliness | 1.852 |
NR-PPAR-gamma | 0.87 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.961 |
HIA | 0.854 |
CACO-2 | -5.977 |
MDCK | 0.0000376 |
BBB | 0.142 |
PPB | 0.810411 |
VDSS | 0.962 |
FU | 0.140893 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.444 |
CYP2d6-inh | 0.05 |
CYP2d6-sub | 0.307 |
CYP3a4-inh | 0.076 |
CYP3a4-sub | 0.037 |
CL | 4.221 |
T12 | 0.459 |
hERG | 0.028 |
Ames | 0.719 |
ROA | 0.026 |
SkinSen | 0.101 |
Carcinogencity | 0.514 |
EI | 0.013 |
Respiratory | 0.088 |
NR-Aromatase | 0.898 |
Antiviral | Yes |
Prediction | 0.874783 |