Chemoinformaics analysis of Zapotinin
Molecular Weight | 328.32 | nRot | 4 |
Heavy Atom Molecular Weight | 312.192 | nRig | 18 |
Exact Molecular Weight | 328.095 | nRing | 3 |
Solubility: LogS | -4.067 | nHRing | 1 |
Solubility: LogP | 2.626 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 45.5407 |
nHD | 1 | BPOL | 23.8633 |
QED | 0.792 |
Synth | 2.3 |
Natural Product Likeliness | 0.958 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.938 |
Pgp-sub | 0.006 |
HIA | 0.012 |
CACO-2 | -4.72 |
MDCK | 0.0000263 |
BBB | 0.103 |
PPB | 0.805918 |
VDSS | 0.741 |
FU | 0.153985 |
CYP1A2-inh | 0.939 |
CYP1A2-sub | 0.972 |
CYP2c19-inh | 0.826 |
CYP2c19-sub | 0.628 |
CYP2c9-inh | 0.83 |
CYP2c9-sub | 0.911 |
CYP2d6-inh | 0.272 |
CYP2d6-sub | 0.933 |
CYP3a4-inh | 0.717 |
CYP3a4-sub | 0.541 |
CL | 4.041 |
T12 | 0.381 |
hERG | 0.074 |
Ames | 0.63 |
ROA | 0.15 |
SkinSen | 0.085 |
Carcinogencity | 0.242 |
EI | 0.534 |
Respiratory | 0.336 |
NR-Aromatase | 0.863 |
Antiviral | Yes |
Prediction | 0.839993 |