Chemoinformaics analysis of 7-hydroxy-5, 2´, 4´- trimethoxy flavanone (Carasinone)
Molecular Weight | 328.32 | nRot | 4 |
Heavy Atom Molecular Weight | 312.192 | nRig | 18 |
Exact Molecular Weight | 328.095 | nRing | 3 |
Solubility: LogS | -3.779 | nHRing | 1 |
Solubility: LogP | 2.763 | 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 | 2.207 |
Natural Product Likeliness | 0.833 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.975 |
HIA | 0.007 |
CACO-2 | -4.715 |
MDCK | 0.0000394 |
BBB | 0.063 |
PPB | 0.839389 |
VDSS | 0.545 |
FU | 0.115182 |
CYP1A2-inh | 0.732 |
CYP1A2-sub | 0.962 |
CYP2c19-inh | 0.81 |
CYP2c19-sub | 0.275 |
CYP2c9-inh | 0.448 |
CYP2c9-sub | 0.912 |
CYP2d6-inh | 0.699 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.853 |
CYP3a4-sub | 0.381 |
CL | 8.297 |
T12 | 0.835 |
hERG | 0.053 |
Ames | 0.044 |
ROA | 0.163 |
SkinSen | 0.526 |
Carcinogencity | 0.086 |
EI | 0.364 |
Respiratory | 0.373 |
NR-Aromatase | 0.8 |
Antiviral | Yes |
Prediction | 0.852181 |