Chemoinformaics analysis of Buxtamine
Molecular Weight | 371.565 | nRot | 2 |
Heavy Atom Molecular Weight | 334.269 | nRig | 24 |
Exact Molecular Weight | 371.282 | nRing | 5 |
Solubility: LogS | -4 | nHRing | 0 |
Solubility: LogP | 2.392 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 67.4553 |
nHD | 2 | BPOL | 38.5567 |
QED | 0.719 |
Synth | 5.805 |
Natural Product Likeliness | 3.19 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.059 |
HIA | 0.007 |
CACO-2 | -5.253 |
MDCK | 0.00000514 |
BBB | 0.879 |
PPB | 0.496295 |
VDSS | 1.456 |
FU | 0.5215 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.671 |
CYP2c19-inh | 0.041 |
CYP2c19-sub | 0.874 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.104 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.815 |
CYP3a4-inh | 0.919 |
CYP3a4-sub | 0.503 |
CL | 8.14 |
T12 | 0.131 |
hERG | 0.093 |
Ames | 0.005 |
ROA | 0.928 |
SkinSen | 0.506 |
Carcinogencity | 0.452 |
EI | 0.011 |
Respiratory | 0.98 |
NR-Aromatase | 0.831 |
Antiviral | No |
Prediction | 0.695677 |