Chemoinformaics analysis of Glycyrol
Molecular Weight | 366.369 | nRot | 3 |
Heavy Atom Molecular Weight | 348.225 | nRig | 22 |
Exact Molecular Weight | 366.11 | nRing | 4 |
Solubility: LogS | -3.81 | nHRing | 2 |
Solubility: LogP | 5.373 | No. of Aliphatic Rings | 0 |
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 | 0 |
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 | 2 | BPOL | 24.1337 |
QED | 0.406 |
Synth | 2.973 |
Natural Product Likeliness | 1.904 |
NR-PPAR-gamma | 0.958 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.035 |
Pgp-sub | 0.846 |
HIA | 0.066 |
CACO-2 | -4.889 |
MDCK | 0.0000133 |
BBB | 0.004 |
PPB | 0.834375 |
VDSS | 0.684 |
FU | 0.181551 |
CYP1A2-inh | 0.944 |
CYP1A2-sub | 0.716 |
CYP2c19-inh | 0.923 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.841 |
CYP2c9-sub | 0.956 |
CYP2d6-inh | 0.665 |
CYP2d6-sub | 0.571 |
CYP3a4-inh | 0.304 |
CYP3a4-sub | 0.084 |
CL | 9.161 |
T12 | 0.285 |
hERG | 0.008 |
Ames | 0.22 |
ROA | 0.404 |
SkinSen | 0.79 |
Carcinogencity | 0.288 |
EI | 0.622 |
Respiratory | 0.212 |
NR-Aromatase | 0.877 |
Antiviral | Yes |
Prediction | 0.695915 |