Chemoinformaics analysis of Benzoyleneurea
Molecular Weight | 162.148 | nRot | 0 |
Heavy Atom Molecular Weight | 156.1 | nRig | 13 |
Exact Molecular Weight | 162.043 | nRing | 2 |
Solubility: LogS | -2.808 | nHRing | 1 |
Solubility: LogP | 0.536 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 2 | APOL | 21.1648 |
nHD | 2 | BPOL | 8.89524 |
QED | 0.581 |
Synth | 1.874 |
Natural Product Likeliness | -0.791 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.017 |
HIA | 0.979 |
CACO-2 | -5.239 |
MDCK | 0.000024 |
BBB | 0.108 |
PPB | 0.219975 |
VDSS | 0.558 |
FU | 0.486823 |
CYP1A2-inh | 0.522 |
CYP1A2-sub | 0.972 |
CYP2c19-inh | 0.092 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.022 |
CYP2c9-sub | 0.062 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.047 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.269 |
CL | 7.728 |
T12 | 0.932 |
hERG | 0.017 |
Ames | 0.079 |
ROA | 0.132 |
SkinSen | 0.562 |
Carcinogencity | 0.4 |
EI | 0.956 |
Respiratory | 0.148 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.635758 |