Chemoinformaics analysis of Glochidine
Molecular Weight | 261.369 | nRot | 5 |
Heavy Atom Molecular Weight | 238.185 | nRig | 15 |
Exact Molecular Weight | 261.184 | nRing | 3 |
Solubility: LogS | -2.315 | nHRing | 3 |
Solubility: LogP | 2.333 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 5 |
No. of Oxygen atom | 1 | No. of Arom Bond | 5 |
nHA | 3 | APOL | 44.4882 |
nHD | 0 | BPOL | 28.5018 |
QED | 0.764 |
Synth | 3.768 |
Natural Product Likeliness | 0.232 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.933 |
HIA | 0.009 |
CACO-2 | -4.907 |
MDCK | 0.0000106 |
BBB | 0.73 |
PPB | 0.520639 |
VDSS | 1.108 |
FU | 0.564858 |
CYP1A2-inh | 0.205 |
CYP1A2-sub | 0.448 |
CYP2c19-inh | 0.917 |
CYP2c19-sub | 0.851 |
CYP2c9-inh | 0.923 |
CYP2c9-sub | 0.216 |
CYP2d6-inh | 0.225 |
CYP2d6-sub | 0.058 |
CYP3a4-inh | 0.924 |
CYP3a4-sub | 0.868 |
CL | 9.458 |
T12 | 0.53 |
hERG | 0.028 |
Ames | 0.071 |
ROA | 0.243 |
SkinSen | 0.92 |
Carcinogencity | 0.968 |
EI | 0.033 |
Respiratory | 0.027 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.746938 |