Chemoinformaics analysis of Isoteuflifin
Molecular Weight | 344.363 | nRot | 1 |
Heavy Atom Molecular Weight | 324.203 | nRig | 25 |
Exact Molecular Weight | 344.126 | nRing | 5 |
Solubility: LogS | -3.795 | nHRing | 3 |
Solubility: LogP | 2.446 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 6 | No. of Arom Bond | 5 |
nHA | 6 | APOL | 49.8779 |
nHD | 1 | BPOL | 27.0081 |
QED | 0.771 |
Synth | 5.421 |
Natural Product Likeliness | 2.547 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.793 |
HIA | 0.008 |
CACO-2 | -4.999 |
MDCK | 0.0000108 |
BBB | 0.456 |
PPB | 0.955042 |
VDSS | 2.192 |
FU | 0.0773061 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.512 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.701 |
CYP2c9-inh | 0.78 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.349 |
CYP3a4-inh | 0.119 |
CYP3a4-sub | 0.385 |
CL | 13.533 |
T12 | 0.262 |
hERG | 0.017 |
Ames | 0.065 |
ROA | 0.997 |
SkinSen | 0.17 |
Carcinogencity | 0.887 |
EI | 0.012 |
Respiratory | 0.976 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.594752 |