Chemoinformaics analysis of gutta percha
Molecular Weight | 274.492 | nRot | 9 |
Heavy Atom Molecular Weight | 240.22 | nRig | 4 |
Exact Molecular Weight | 274.266 | nRing | 0 |
Solubility: LogS | -6.664 | nHRing | 0 |
Solubility: LogP | 7.283 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 56.071 |
nHD | 0 | BPOL | 34.109 |
QED | 0.391 |
Synth | 2.94 |
Natural Product Likeliness | 1.645 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.16 |
Pgp-sub | 0.007 |
HIA | 0.057 |
CACO-2 | -4.695 |
MDCK | 0.0000149 |
BBB | 0.347 |
PPB | 0.969338 |
VDSS | 3.317 |
FU | 0.0197562 |
CYP1A2-inh | 0.767 |
CYP1A2-sub | 0.196 |
CYP2c19-inh | 0.348 |
CYP2c19-sub | 0.135 |
CYP2c9-inh | 0.537 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.628 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.381 |
CYP3a4-sub | 0.137 |
CL | 5.854 |
T12 | 0.157 |
hERG | 0.006 |
Ames | 0 |
ROA | 0 |
SkinSen | 0.959 |
Carcinogencity | 0.012 |
EI | 0.922 |
Respiratory | 0.006 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.54801 |