Chemoinformaics analysis of BRUCEANTARIN
Molecular Weight | 542.537 | nRot | 3 |
Heavy Atom Molecular Weight | 512.297 | nRig | 34 |
Exact Molecular Weight | 542.179 | nRing | 6 |
Solubility: LogS | -4.177 | nHRing | 2 |
Solubility: LogP | 1.409 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 75.5858 |
nHD | 3 | BPOL | 40.5122 |
QED | 0.306 |
Synth | 6.262 |
Natural Product Likeliness | 2.902 |
NR-PPAR-gamma | 0.639 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.998 |
Pgp-sub | 0.026 |
HIA | 0.294 |
CACO-2 | -5.291 |
MDCK | 0.0000694 |
BBB | 0.823 |
PPB | 0.746218 |
VDSS | 0.519 |
FU | 0.260551 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.814 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.562 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.056 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.13 |
CYP3a4-inh | 0.26 |
CYP3a4-sub | 0.248 |
CL | 8.369 |
T12 | 0.062 |
hERG | 0.004 |
Ames | 0.014 |
ROA | 0.743 |
SkinSen | 0.014 |
Carcinogencity | 0.048 |
EI | 0.006 |
Respiratory | 0.039 |
NR-Aromatase | 0.12 |
Antiviral | Yes |
Prediction | 0.846889 |