Chemoinformaics analysis of Glycerine
Molecular Weight | 92.094 | nRot | 2 |
Heavy Atom Molecular Weight | 84.03 | nRig | 0 |
Exact Molecular Weight | 92.0473 | nRing | 0 |
Solubility: LogS | 0.661 | nHRing | 0 |
Solubility: LogP | -1.779 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 3 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 12.7503 |
nHD | 3 | BPOL | 8.02566 |
QED | 0.381 |
Synth | 2.426 |
Natural Product Likeliness | 1.055 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.012 |
HIA | 0.66 |
CACO-2 | -5.159 |
MDCK | 0.0210286 |
BBB | 0.239 |
PPB | 0.0931568 |
VDSS | 0.64 |
FU | 0.895036 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.112 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.078 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.149 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.06 |
CL | 3.143 |
T12 | 0.873 |
hERG | 0.054 |
Ames | 0.044 |
ROA | 0.01 |
SkinSen | 0.11 |
Carcinogencity | 0.035 |
EI | 0.988 |
Respiratory | 0.013 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.956233 |