Chemoinformaics analysis of 2’,4-dihydroxychalcone-4-o-?-d-glucopyranoside
Molecular Weight | 402.399 | nRot | 6 |
Heavy Atom Molecular Weight | 380.223 | nRig | 20 |
Exact Molecular Weight | 402.131 | nRing | 3 |
Solubility: LogS | -2.913 | nHRing | 1 |
Solubility: LogP | 1.602 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 56.1554 |
nHD | 5 | BPOL | 26.4106 |
QED | 0.347 |
Synth | 3.557 |
Natural Product Likeliness | 1.393 |
NR-PPAR-gamma | 0.144 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.017 |
HIA | 0.789 |
CACO-2 | -5.437 |
MDCK | 0.00000821 |
BBB | 0.71 |
PPB | 0.97457 |
VDSS | 0.899 |
FU | 0.0144029 |
CYP1A2-inh | 0.137 |
CYP1A2-sub | 0.04 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.158 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.391 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.354 |
CYP3a4-inh | 0.019 |
CYP3a4-sub | 0.103 |
CL | 3.779 |
T12 | 0.382 |
hERG | 0.048 |
Ames | 0.807 |
ROA | 0.139 |
SkinSen | 0.476 |
Carcinogencity | 0.823 |
EI | 0.028 |
Respiratory | 0.168 |
NR-Aromatase | 0.816 |
Antiviral | No |
Prediction | 0.551482 |