Chemoinformaics analysis of Euchrenone a9
Molecular Weight | 422.477 | nRot | 3 |
Heavy Atom Molecular Weight | 396.269 | nRig | 24 |
Exact Molecular Weight | 422.173 | nRing | 4 |
Solubility: LogS | -2.914 | nHRing | 2 |
Solubility: LogP | 5.994 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 63.8986 |
nHD | 3 | BPOL | 30.4234 |
QED | 0.588 |
Synth | 3.74 |
Natural Product Likeliness | 2.938 |
NR-PPAR-gamma | 0.797 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.082 |
Pgp-sub | 0.001 |
HIA | 0.053 |
CACO-2 | -4.829 |
MDCK | 0.0000161 |
BBB | 0.007 |
PPB | 1.00177 |
VDSS | 0.579 |
FU | 0.0149325 |
CYP1A2-inh | 0.479 |
CYP1A2-sub | 0.346 |
CYP2c19-inh | 0.922 |
CYP2c19-sub | 0.107 |
CYP2c9-inh | 0.923 |
CYP2c9-sub | 0.963 |
CYP2d6-inh | 0.923 |
CYP2d6-sub | 0.291 |
CYP3a4-inh | 0.652 |
CYP3a4-sub | 0.198 |
CL | 8.185 |
T12 | 0.254 |
hERG | 0.062 |
Ames | 0.012 |
ROA | 0.915 |
SkinSen | 0.924 |
Carcinogencity | 0.692 |
EI | 0.43 |
Respiratory | 0.766 |
NR-Aromatase | 0.865 |
Antiviral | Yes |
Prediction | 0.802987 |