Chemoinformaics analysis of Diethyl glutarate
Molecular Weight | 188.223 | nRot | 6 |
Heavy Atom Molecular Weight | 172.095 | nRig | 2 |
Exact Molecular Weight | 188.105 | nRing | 0 |
Solubility: LogS | -1.667 | nHRing | 0 |
Solubility: LogP | 1.58 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 28.9067 |
nHD | 0 | BPOL | 21.2593 |
QED | 0.589 |
Synth | 1.7 |
Natural Product Likeliness | -0.077 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.922 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.418 |
MDCK | 0.0000967 |
BBB | 0.935 |
PPB | 0.387812 |
VDSS | 0.413 |
FU | 0.625637 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.264 |
CYP2c19-inh | 0.853 |
CYP2c19-sub | 0.411 |
CYP2c9-inh | 0.254 |
CYP2c9-sub | 0.283 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.111 |
CYP3a4-inh | 0.054 |
CYP3a4-sub | 0.29 |
CL | 10.634 |
T12 | 0.896 |
hERG | 0.074 |
Ames | 0.014 |
ROA | 0.006 |
SkinSen | 0.721 |
Carcinogencity | 0.082 |
EI | 0.948 |
Respiratory | 0.03 |
NR-Aromatase | 0.027 |
Antiviral | No |
Prediction | 0.928871 |