Chemoinformaics analysis of BRUCEANTINOL
Molecular Weight | 606.621 | nRot | 5 |
Heavy Atom Molecular Weight | 568.317 | nRig | 30 |
Exact Molecular Weight | 606.231 | nRing | 5 |
Solubility: LogS | -3.844 | nHRing | 2 |
Solubility: LogP | 1.327 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | 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 | 85.8641 |
nHD | 3 | BPOL | 51.1419 |
QED | 0.187 |
Synth | 6.747 |
Natural Product Likeliness | 3.203 |
NR-PPAR-gamma | 0.825 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.93 |
HIA | 0.917 |
CACO-2 | -5.262 |
MDCK | 0.000116242 |
BBB | 0.81 |
PPB | 0.555006 |
VDSS | 0.375 |
FU | 0.44248 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.382 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.747 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.031 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.098 |
CYP3a4-inh | 0.272 |
CYP3a4-sub | 0.506 |
CL | 3.114 |
T12 | 0.082 |
hERG | 0.004 |
Ames | 0.018 |
ROA | 0.306 |
SkinSen | 0.01 |
Carcinogencity | 0.064 |
EI | 0.005 |
Respiratory | 0.229 |
NR-Aromatase | 0.067 |
Antiviral | Yes |
Prediction | 0.743663 |