Chemoinformaics analysis of Zapotin
Molecular Weight | 342.347 | nRot | 5 |
Heavy Atom Molecular Weight | 324.203 | nRig | 18 |
Exact Molecular Weight | 342.11 | nRing | 3 |
Solubility: LogS | -4.088 | nHRing | 1 |
Solubility: LogP | 2.607 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 48.5443 |
nHD | 0 | BPOL | 27.6057 |
QED | 0.707 |
Synth | 2.264 |
Natural Product Likeliness | 0.804 |
NR-PPAR-gamma | 0.423 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0.002 |
HIA | 0.007 |
CACO-2 | -4.623 |
MDCK | 0.0000432 |
BBB | 0.304 |
PPB | 0.733057 |
VDSS | 0.79 |
FU | 0.166085 |
CYP1A2-inh | 0.871 |
CYP1A2-sub | 0.978 |
CYP2c19-inh | 0.881 |
CYP2c19-sub | 0.871 |
CYP2c9-inh | 0.796 |
CYP2c9-sub | 0.927 |
CYP2d6-inh | 0.069 |
CYP2d6-sub | 0.945 |
CYP3a4-inh | 0.833 |
CYP3a4-sub | 0.747 |
CL | 4.632 |
T12 | 0.253 |
hERG | 0.197 |
Ames | 0.551 |
ROA | 0.186 |
SkinSen | 0.056 |
Carcinogencity | 0.136 |
EI | 0.209 |
Respiratory | 0.324 |
NR-Aromatase | 0.871 |
Antiviral | Yes |
Prediction | 0.858245 |