Chemoinformaics analysis of BETA-TRUXILLINE
Molecular Weight | 658.792 | nRot | 8 |
Heavy Atom Molecular Weight | 612.424 | nRig | 38 |
Exact Molecular Weight | 658.325 | nRing | 7 |
Solubility: LogS | -3.622 | nHRing | 4 |
Solubility: LogP | 2.548 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 38 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 102.748 |
nHD | 0 | BPOL | 59.9835 |
QED | 0.306 |
Synth | 5.951 |
Natural Product Likeliness | 0.516 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.001 |
HIA | 0.046 |
CACO-2 | -5.129 |
MDCK | 0.000136851 |
BBB | 0.096 |
PPB | 0.5447 |
VDSS | 2.278 |
FU | 0.361454 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.052 |
CYP2c19-inh | 0.047 |
CYP2c19-sub | 0.962 |
CYP2c9-inh | 0.037 |
CYP2c9-sub | 0.051 |
CYP2d6-inh | 0.846 |
CYP2d6-sub | 0.87 |
CYP3a4-inh | 0.672 |
CYP3a4-sub | 0.946 |
CL | 12.082 |
T12 | 0.005 |
hERG | 0.593 |
Ames | 0.023 |
ROA | 0.189 |
SkinSen | 0.037 |
Carcinogencity | 0.026 |
EI | 0.003 |
Respiratory | 0.485 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.955808 |