Chemoinformaics analysis of
bruceolide
Molecular Weight | 438.429 | nRot | 1 |
Heavy Atom Molecular Weight | 412.221 | nRig | 27 |
Exact Molecular Weight | 438.153 | nRing | 5 |
Solubility: LogS | -2.446 | nHRing | 2 |
Solubility: LogP | -0.314 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 21 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 10 | No. of Arom Bond | 0 |
nHA | 10 | APOL | 60.4266 |
nHD | 4 | BPOL | 33.8954 |
QED | 0.321 |
Synth | 6.53 |
Natural Product Likeliness | 3.474 |
NR-PPAR-gamma | 0.34 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.929 |
Pgp-sub | 0.954 |
HIA | 0.874 |
CACO-2 | -5.381 |
MDCK | 0.000095 |
BBB | 0.587 |
PPB | 0.350164 |
VDSS | 0.354 |
FU | 0.589933 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.906 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.688 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.128 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.154 |
CL | 3.732 |
T12 | 0.143 |
hERG | 0.003 |
Ames | 0.04 |
ROA | 0.368 |
SkinSen | 0.013 |
Carcinogencity | 0.037 |
EI | 0.006 |
Respiratory | 0.187 |
NR-Aromatase | 0.02 |
Antiviral | Yes |
Prediction | 0.679785 |