Chemoinformaics analysis of BURSERAN
Molecular Weight | 386.444 | nRot | 7 |
Heavy Atom Molecular Weight | 360.236 | nRig | 21 |
Exact Molecular Weight | 386.173 | nRing | 4 |
Solubility: LogS | -4.634 | nHRing | 2 |
Solubility: LogP | 3.369 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 58.8886 |
nHD | 0 | BPOL | 36.4994 |
QED | 0.726 |
Synth | 3.228 |
Natural Product Likeliness | 0.641 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.003 |
HIA | 0.001 |
CACO-2 | -4.804 |
MDCK | 0.0000384 |
BBB | 0.051 |
PPB | 0.971437 |
VDSS | 1.266 |
FU | 0.0184018 |
CYP1A2-inh | 0.653 |
CYP1A2-sub | 0.915 |
CYP2c19-inh | 0.935 |
CYP2c19-sub | 0.898 |
CYP2c9-inh | 0.838 |
CYP2c9-sub | 0.846 |
CYP2d6-inh | 0.913 |
CYP2d6-sub | 0.938 |
CYP3a4-inh | 0.977 |
CYP3a4-sub | 0.913 |
CL | 12.044 |
T12 | 0.446 |
hERG | 0.402 |
Ames | 0.095 |
ROA | 0.003 |
SkinSen | 0.93 |
Carcinogencity | 0.861 |
EI | 0.026 |
Respiratory | 0.133 |
NR-Aromatase | 0.587 |
Antiviral | No |
Prediction | 0.618858 |