Chemoinformaics analysis of Traxillaside
Molecular Weight | 564.584 | nRot | 11 |
Heavy Atom Molecular Weight | 528.296 | nRig | 24 |
Exact Molecular Weight | 564.221 | nRing | 4 |
Solubility: LogS | -3.993 | nHRing | 2 |
Solubility: LogP | 1.215 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 80.3885 |
nHD | 4 | BPOL | 49.1355 |
QED | 0.28 |
Synth | 4.214 |
Natural Product Likeliness | 1.698 |
NR-PPAR-gamma | 0.012 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.82 |
Pgp-sub | 0.307 |
HIA | 0.022 |
CACO-2 | -5.5 |
MDCK | 0.0000457 |
BBB | 0.252 |
PPB | 0.742263 |
VDSS | 0.286 |
FU | 0.180323 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.368 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.887 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.369 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.799 |
CYP3a4-inh | 0.354 |
CYP3a4-sub | 0.558 |
CL | 6.766 |
T12 | 0.792 |
hERG | 0.455 |
Ames | 0.072 |
ROA | 0.006 |
SkinSen | 0.659 |
Carcinogencity | 0.066 |
EI | 0.011 |
Respiratory | 0.027 |
NR-Aromatase | 0.561 |
Antiviral | Yes |
Prediction | 0.895933 |