Chemoinformaics analysis of BRUCINE
Molecular Weight | 394.471 | nRot | 2 |
Heavy Atom Molecular Weight | 368.263 | nRig | 31 |
Exact Molecular Weight | 394.189 | nRing | 7 |
Solubility: LogS | -2.341 | nHRing | 5 |
Solubility: LogP | 1.564 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 23 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 61.1546 |
nHD | 0 | BPOL | 35.5794 |
QED | 0.719 |
Synth | 5.739 |
Natural Product Likeliness | 2.775 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.913 |
Pgp-sub | 0.097 |
HIA | 0.017 |
CACO-2 | -4.701 |
MDCK | 0.0000622 |
BBB | 0.985 |
PPB | 0.619472 |
VDSS | 1.444 |
FU | 0.33402 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.788 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.023 |
CYP2c9-sub | 0.384 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.593 |
CYP3a4-inh | 0.177 |
CYP3a4-sub | 0.926 |
CL | 13.836 |
T12 | 0.173 |
hERG | 0.013 |
Ames | 0.028 |
ROA | 0.948 |
SkinSen | 0.056 |
Carcinogencity | 0.919 |
EI | 0.008 |
Respiratory | 0.945 |
NR-Aromatase | 0.763 |
Antiviral | Yes |
Prediction | 0.795449 |