Chemoinformaics analysis of MANDELONITRILE-GLUCOSIDE
Molecular Weight | 295.291 | nRot | 4 |
Heavy Atom Molecular Weight | 278.155 | nRig | 13 |
Exact Molecular Weight | 295.106 | nRing | 2 |
Solubility: LogS | -1.237 | nHRing | 1 |
Solubility: LogP | -0.528 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 14 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 40.6275 |
nHD | 4 | BPOL | 21.0965 |
QED | 0.565 |
Synth | 3.796 |
Natural Product Likeliness | 1.334 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.009 |
HIA | 0.863 |
CACO-2 | -5.306 |
MDCK | 0.00032456 |
BBB | 0.473 |
PPB | 0.15041 |
VDSS | 0.547 |
FU | 0.761505 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.075 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.189 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.067 |
CL | 1.63 |
T12 | 0.722 |
hERG | 0.006 |
Ames | 0.631 |
ROA | 0.321 |
SkinSen | 0.173 |
Carcinogencity | 0.1 |
EI | 0.016 |
Respiratory | 0.973 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.84122 |