Chemoinformaics analysis of Bargustanine
Molecular Weight | 522.598 | nRot | 6 |
Heavy Atom Molecular Weight | 488.326 | nRig | 28 |
Exact Molecular Weight | 522.237 | nRing | 5 |
Solubility: LogS | -3.333 | nHRing | 2 |
Solubility: LogP | 2.412 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 18 |
No. of Oxygen atom | 7 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 78.915 |
nHD | 4 | BPOL | 42.737 |
QED | 0.358 |
Synth | 3.799 |
Natural Product Likeliness | 0.861 |
NR-PPAR-gamma | 0.136 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.492 |
Pgp-sub | 0.061 |
HIA | 0.179 |
CACO-2 | -5.654 |
MDCK | 0.0000111 |
BBB | 0.511 |
PPB | 0.662762 |
VDSS | 1.397 |
FU | 0.314239 |
CYP1A2-inh | 0.04 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.299 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.931 |
CL | 11.971 |
T12 | 0.756 |
hERG | 0.471 |
Ames | 0.097 |
ROA | 0.326 |
SkinSen | 0.94 |
Carcinogencity | 0.03 |
EI | 0.006 |
Respiratory | 0.762 |
NR-Aromatase | 0.267 |
Antiviral | Yes |
Prediction | 0.891501 |