Chemoinformaics analysis of DIHYDROXYACETONE PHOSPHATE
Molecular Weight | 170.057 | nRot | 4 |
Heavy Atom Molecular Weight | 163.001 | nRig | 3 |
Exact Molecular Weight | 169.998 | nRing | 0 |
Solubility: LogS | 0.383 | nHRing | 0 |
Solubility: LogP | -1.945 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | 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 | 6 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 18.1196 |
nHD | 3 | BPOL | 18.3344 |
QED | 0.515 |
Synth | 4.845 |
Natural Product Likeliness | 0.786 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.023 |
CACO-2 | -5.45 |
MDCK | 0.00130564 |
BBB | 0.408 |
PPB | 0.13029 |
VDSS | 0.41 |
FU | 0.9163 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.149 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.023 |
CL | 1.578 |
T12 | 0.954 |
hERG | 0.018 |
Ames | 0.63 |
ROA | 0.012 |
SkinSen | 0.857 |
Carcinogencity | 0.062 |
EI | 0.992 |
Respiratory | 0.762 |
NR-Aromatase | 0.001 |
Antiviral | No |
Prediction | 0.967083 |