Chemoinformaics analysis of Isolliin
Molecular Weight | 177.225 | nRot | 4 |
Heavy Atom Molecular Weight | 166.137 | nRig | 2 |
Exact Molecular Weight | 177.046 | nRing | 0 |
Solubility: LogS | -0.7 | nHRing | 0 |
Solubility: LogP | -2.382 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 23.7607 |
nHD | 2 | BPOL | 15.8913 |
QED | 0.576 |
Synth | 5.152 |
Natural Product Likeliness | 0.72 |
NR-PPAR-gamma | 0.042 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.152 |
HIA | 0.018 |
CACO-2 | -5.835 |
MDCK | 0.00208268 |
BBB | 0.697 |
PPB | 0.102191 |
VDSS | 0.467 |
FU | 0.851045 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.067 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.605 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.198 |
CYP3a4-inh | 0.006 |
CYP3a4-sub | 0.019 |
CL | 4.655 |
T12 | 0.833 |
hERG | 0.008 |
Ames | 0.878 |
ROA | 0.518 |
SkinSen | 0.375 |
Carcinogencity | 0.644 |
EI | 0.078 |
Respiratory | 0.44 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.919566 |