Chemoinformaics analysis of heteroflavanone B
Molecular Weight | 428.481 | nRot | 7 |
Heavy Atom Molecular Weight | 400.257 | nRig | 19 |
Exact Molecular Weight | 428.184 | nRing | 3 |
Solubility: LogS | -4.808 | nHRing | 1 |
Solubility: LogP | 5.131 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 64.3642 |
nHD | 1 | BPOL | 37.6378 |
QED | 0.643 |
Synth | 3.324 |
Natural Product Likeliness | 1.852 |
NR-PPAR-gamma | 0.569 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.208 |
Pgp-sub | 0.021 |
HIA | 0.036 |
CACO-2 | -4.678 |
MDCK | 0.0000119 |
BBB | 0.036 |
PPB | 0.733258 |
VDSS | 0.737 |
FU | 0.260494 |
CYP1A2-inh | 0.141 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.934 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.88 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.515 |
CYP2d6-sub | 0.898 |
CYP3a4-inh | 0.859 |
CYP3a4-sub | 0.785 |
CL | 10.786 |
T12 | 0.158 |
hERG | 0.046 |
Ames | 0.041 |
ROA | 0.799 |
SkinSen | 0.502 |
Carcinogencity | 0.072 |
EI | 0.134 |
Respiratory | 0.919 |
NR-Aromatase | 0.724 |
Antiviral | Yes |
Prediction | 0.816674 |