Chemoinformaics analysis of Isoglycyrol
Molecular Weight | 366.369 | nRot | 1 |
Heavy Atom Molecular Weight | 348.225 | nRig | 26 |
Exact Molecular Weight | 366.11 | nRing | 5 |
Solubility: LogS | -5.217 | nHRing | 3 |
Solubility: LogP | 5.232 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 6 | No. of Arom Bond | 20 |
nHA | 6 | APOL | 51.8843 |
nHD | 1 | BPOL | 25.8697 |
QED | 0.499 |
Synth | 3.033 |
Natural Product Likeliness | 1.711 |
NR-PPAR-gamma | 0.956 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.655 |
Pgp-sub | 0.002 |
HIA | 0.014 |
CACO-2 | -4.799 |
MDCK | 0.000033 |
BBB | 0.011 |
PPB | 0.905879 |
VDSS | 0.557 |
FU | 0.112565 |
CYP1A2-inh | 0.881 |
CYP1A2-sub | 0.938 |
CYP2c19-inh | 0.876 |
CYP2c19-sub | 0.163 |
CYP2c9-inh | 0.836 |
CYP2c9-sub | 0.948 |
CYP2d6-inh | 0.357 |
CYP2d6-sub | 0.883 |
CYP3a4-inh | 0.328 |
CYP3a4-sub | 0.125 |
CL | 4.929 |
T12 | 0.178 |
hERG | 0.008 |
Ames | 0.267 |
ROA | 0.539 |
SkinSen | 0.32 |
Carcinogencity | 0.332 |
EI | 0.113 |
Respiratory | 0.213 |
NR-Aromatase | 0.915 |
Antiviral | Yes |
Prediction | 0.712787 |