Chemoinformaics analysis of BRUCEANIC-ACID-D
Molecular Weight | 568.572 | nRot | 7 |
Heavy Atom Molecular Weight | 532.284 | nRig | 24 |
Exact Molecular Weight | 568.216 | nRing | 4 |
Solubility: LogS | -2.05 | nHRing | 2 |
Solubility: LogP | 0.289 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 79.5205 |
nHD | 3 | BPOL | 49.1355 |
QED | 0.197 |
Synth | 6.54 |
Natural Product Likeliness | 2.918 |
NR-PPAR-gamma | 0.107 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.995 |
HIA | 0.934 |
CACO-2 | -5.339 |
MDCK | 0.000128676 |
BBB | 0.49 |
PPB | 0.278867 |
VDSS | 0.378 |
FU | 0.632219 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.329 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.785 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.054 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.47 |
CL | 2.801 |
T12 | 0.401 |
hERG | 0.004 |
Ames | 0.015 |
ROA | 0.634 |
SkinSen | 0.007 |
Carcinogencity | 0.049 |
EI | 0.006 |
Respiratory | 0.028 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.76123 |