Chemoinformaics analysis of ISONUATIGENIN
Molecular Weight | 430.629 | nRot | 0 |
Heavy Atom Molecular Weight | 388.293 | nRig | 30 |
Exact Molecular Weight | 430.308 | nRing | 6 |
Solubility: LogS | -5.189 | nHRing | 2 |
Solubility: LogP | 4.439 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 76.3033 |
nHD | 2 | BPOL | 45.6067 |
QED | 0.541 |
Synth | 5.406 |
Natural Product Likeliness | 3.315 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.234 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -4.791 |
MDCK | 0.0000419 |
BBB | 0.525 |
PPB | 0.945896 |
VDSS | 1.686 |
FU | 0.0329451 |
CYP1A2-inh | 0.012 |
CYP1A2-sub | 0.617 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.116 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.296 |
CYP3a4-inh | 0.481 |
CYP3a4-sub | 0.581 |
CL | 21.656 |
T12 | 0.038 |
hERG | 0.015 |
Ames | 0.041 |
ROA | 0.887 |
SkinSen | 0.043 |
Carcinogencity | 0.38 |
EI | 0.008 |
Respiratory | 0.194 |
NR-Aromatase | 0.628 |
Antiviral | Yes |
Prediction | 0.755881 |