Chemoinformaics analysis of Euchrenone a8
Molecular Weight | 422.521 | nRot | 6 |
Heavy Atom Molecular Weight | 392.281 | nRig | 20 |
Exact Molecular Weight | 422.209 | nRing | 3 |
Solubility: LogS | -3.922 | nHRing | 1 |
Solubility: LogP | 6.594 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | 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 | 67.4338 |
nHD | 2 | BPOL | 34.4362 |
QED | 0.573 |
Synth | 3.506 |
Natural Product Likeliness | 1.912 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.894 |
Pgp-sub | 0.111 |
HIA | 0.017 |
CACO-2 | -4.721 |
MDCK | 0.0000158 |
BBB | 0.026 |
PPB | 0.921658 |
VDSS | 1.262 |
FU | 0.108053 |
CYP1A2-inh | 0.346 |
CYP1A2-sub | 0.788 |
CYP2c19-inh | 0.961 |
CYP2c19-sub | 0.2 |
CYP2c9-inh | 0.934 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.71 |
CYP2d6-sub | 0.734 |
CYP3a4-inh | 0.547 |
CYP3a4-sub | 0.259 |
CL | 16.782 |
T12 | 0.125 |
hERG | 0.057 |
Ames | 0.042 |
ROA | 0.727 |
SkinSen | 0.878 |
Carcinogencity | 0.118 |
EI | 0.519 |
Respiratory | 0.901 |
NR-Aromatase | 0.763 |
Antiviral | Yes |
Prediction | 0.734393 |