Chemoinformaics analysis of Hexahydroflavone
Molecular Weight | 212.252 | nRot | 1 |
Heavy Atom Molecular Weight | 200.156 | nRig | 16 |
Exact Molecular Weight | 212.095 | nRing | 3 |
Solubility: LogS | -3.066 | nHRing | 2 |
Solubility: LogP | 2.464 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 1 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 32.7135 |
nHD | 0 | BPOL | 15.7565 |
QED | 0.666 |
Synth | 2.973 |
Natural Product Likeliness | 0.263 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.114 |
HIA | 0.009 |
CACO-2 | -4.663 |
MDCK | 0.0000295 |
BBB | 0.948 |
PPB | 0.783437 |
VDSS | 1.336 |
FU | 0.226508 |
CYP1A2-inh | 0.814 |
CYP1A2-sub | 0.943 |
CYP2c19-inh | 0.09 |
CYP2c19-sub | 0.802 |
CYP2c9-inh | 0.061 |
CYP2c9-sub | 0.847 |
CYP2d6-inh | 0.528 |
CYP2d6-sub | 0.717 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.35 |
CL | 5.053 |
T12 | 0.43 |
hERG | 0.097 |
Ames | 0.217 |
ROA | 0.401 |
SkinSen | 0.191 |
Carcinogencity | 0.718 |
EI | 0.108 |
Respiratory | 0.938 |
NR-Aromatase | 0.153 |
Antiviral | No |
Prediction | 0.653164 |