Chemoinformaics analysis of YATEIN
Molecular Weight | 400.427 | nRot | 7 |
Heavy Atom Molecular Weight | 376.235 | nRig | 22 |
Exact Molecular Weight | 400.152 | nRing | 4 |
Solubility: LogS | -5.056 | nHRing | 2 |
Solubility: LogP | 3.191 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 58.357 |
nHD | 0 | BPOL | 35.361 |
QED | 0.662 |
Synth | 3.22 |
Natural Product Likeliness | 1.177 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.998 |
Pgp-sub | 0 |
HIA | 0.001 |
CACO-2 | -4.817 |
MDCK | 0.0000323 |
BBB | 0.131 |
PPB | 0.956711 |
VDSS | 0.949 |
FU | 0.0360281 |
CYP1A2-inh | 0.839 |
CYP1A2-sub | 0.916 |
CYP2c19-inh | 0.947 |
CYP2c19-sub | 0.896 |
CYP2c9-inh | 0.864 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.881 |
CYP2d6-sub | 0.931 |
CYP3a4-inh | 0.977 |
CYP3a4-sub | 0.909 |
CL | 12.661 |
T12 | 0.455 |
hERG | 0.256 |
Ames | 0.077 |
ROA | 0.007 |
SkinSen | 0.847 |
Carcinogencity | 0.733 |
EI | 0.098 |
Respiratory | 0.227 |
NR-Aromatase | 0.455 |
Antiviral | No |
Prediction | 0.544793 |