Chemoinformaics analysis of Euchrenone-a7
Molecular Weight | 340.375 | nRot | 3 |
Heavy Atom Molecular Weight | 320.215 | nRig | 19 |
Exact Molecular Weight | 340.131 | nRing | 3 |
Solubility: LogS | -3.664 | nHRing | 1 |
Solubility: LogP | 4.164 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 50.7459 |
nHD | 3 | BPOL | 22.6681 |
QED | 0.735 |
Synth | 3.254 |
Natural Product Likeliness | 2.249 |
NR-PPAR-gamma | 0.931 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.006 |
HIA | 0.006 |
CACO-2 | -4.733 |
MDCK | 0.0000141 |
BBB | 0.023 |
PPB | 0.986722 |
VDSS | 0.544 |
FU | 0.0180575 |
CYP1A2-inh | 0.867 |
CYP1A2-sub | 0.483 |
CYP2c19-inh | 0.931 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.901 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.91 |
CYP2d6-sub | 0.693 |
CYP3a4-inh | 0.598 |
CYP3a4-sub | 0.183 |
CL | 18.539 |
T12 | 0.752 |
hERG | 0.053 |
Ames | 0.132 |
ROA | 0.691 |
SkinSen | 0.936 |
Carcinogencity | 0.351 |
EI | 0.872 |
Respiratory | 0.595 |
NR-Aromatase | 0.642 |
Antiviral | Yes |
Prediction | 0.750387 |