Chemoinformaics analysis of 5-hydroxy-3?dihydroxy7,8,4?-trimethoxy flavanone
Molecular Weight | 328.32 | nRot | 4 |
Heavy Atom Molecular Weight | 312.192 | nRig | 18 |
Exact Molecular Weight | 328.095 | nRing | 3 |
Solubility: LogS | -4.502 | nHRing | 1 |
Solubility: LogP | 3.58 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 45.5407 |
nHD | 1 | BPOL | 23.8633 |
QED | 0.792 |
Synth | 2.205 |
Natural Product Likeliness | 1.062 |
NR-PPAR-gamma | 0.785 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.981 |
Pgp-sub | 0.001 |
HIA | 0.012 |
CACO-2 | -4.633 |
MDCK | 0.0000295 |
BBB | 0.024 |
PPB | 0.854223 |
VDSS | 0.81 |
FU | 0.135744 |
CYP1A2-inh | 0.896 |
CYP1A2-sub | 0.965 |
CYP2c19-inh | 0.802 |
CYP2c19-sub | 0.278 |
CYP2c9-inh | 0.831 |
CYP2c9-sub | 0.919 |
CYP2d6-inh | 0.316 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.551 |
CYP3a4-sub | 0.459 |
CL | 5.946 |
T12 | 0.324 |
hERG | 0.038 |
Ames | 0.674 |
ROA | 0.119 |
SkinSen | 0.4 |
Carcinogencity | 0.232 |
EI | 0.224 |
Respiratory | 0.443 |
NR-Aromatase | 0.867 |
Antiviral | Yes |
Prediction | 0.778101 |