Chemoinformaics analysis of boscalid
Molecular Weight | 343.213 | nRot | 3 |
Heavy Atom Molecular Weight | 331.117 | nRig | 19 |
Exact Molecular Weight | 342.033 | nRing | 3 |
Solubility: LogS | -5.307 | nHRing | 1 |
Solubility: LogP | 4.323 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 18 |
No. of Oxygen atom | 1 | No. of Arom Bond | 18 |
nHA | 2 | APOL | 45.4235 |
nHD | 1 | BPOL | 15.6365 |
QED | 0.655 |
Synth | 1.758 |
Natural Product Likeliness | -1.619 |
NR-PPAR-gamma | 0.961 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.689 |
MDCK | 0.0000112 |
BBB | 0.093 |
PPB | 0.996953 |
VDSS | 0.794 |
FU | 0.00778043 |
CYP1A2-inh | 0.894 |
CYP1A2-sub | 0.425 |
CYP2c19-inh | 0.935 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.907 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.445 |
CYP2d6-sub | 0.758 |
CYP3a4-inh | 0.322 |
CYP3a4-sub | 0.311 |
CL | 2.022 |
T12 | 0.116 |
hERG | 0.282 |
Ames | 0.812 |
ROA | 0.583 |
SkinSen | 0.071 |
Carcinogencity | 0.673 |
EI | 0.508 |
Respiratory | 0.723 |
NR-Aromatase | 0.862 |
Antiviral | Yes |
Prediction | 0.815319 |