Chemoinformaics analysis of Euchrenone b9
Molecular Weight | 420.461 | nRot | 4 |
Heavy Atom Molecular Weight | 396.269 | nRig | 24 |
Exact Molecular Weight | 420.157 | nRing | 4 |
Solubility: LogS | -3.193 | nHRing | 2 |
Solubility: LogP | 4.579 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | 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 | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 62.565 |
nHD | 3 | BPOL | 28.417 |
QED | 0.536 |
Synth | 3.702 |
Natural Product Likeliness | 2.636 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.006 |
HIA | 0.048 |
CACO-2 | -4.762 |
MDCK | 0.0000186 |
BBB | 0.008 |
PPB | 0.985898 |
VDSS | 0.44 |
FU | 0.0151807 |
CYP1A2-inh | 0.527 |
CYP1A2-sub | 0.199 |
CYP2c19-inh | 0.35 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.86 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0.606 |
CYP2d6-sub | 0.287 |
CYP3a4-inh | 0.355 |
CYP3a4-sub | 0.173 |
CL | 3.871 |
T12 | 0.283 |
hERG | 0.058 |
Ames | 0.052 |
ROA | 0.964 |
SkinSen | 0.488 |
Carcinogencity | 0.908 |
EI | 0.023 |
Respiratory | 0.249 |
NR-Aromatase | 0.899 |
Antiviral | Yes |
Prediction | 0.62978 |