Chemoinformaics analysis of Dimethyl terephthalate
Molecular Weight | 194.186 | nRot | 2 |
Heavy Atom Molecular Weight | 184.106 | nRig | 8 |
Exact Molecular Weight | 194.058 | nRing | 1 |
Solubility: LogS | -3.888 | nHRing | 0 |
Solubility: LogP | 2.383 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 26.5759 |
nHD | 0 | BPOL | 15.2401 |
QED | 0.665 |
Synth | 1.34 |
Natural Product Likeliness | -0.187 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.021 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.488 |
MDCK | 0.0000429 |
BBB | 0.804 |
PPB | 0.794673 |
VDSS | 0.87 |
FU | 0.119694 |
CYP1A2-inh | 0.977 |
CYP1A2-sub | 0.924 |
CYP2c19-inh | 0.885 |
CYP2c19-sub | 0.159 |
CYP2c9-inh | 0.383 |
CYP2c9-sub | 0.81 |
CYP2d6-inh | 0.071 |
CYP2d6-sub | 0.4 |
CYP3a4-inh | 0.065 |
CYP3a4-sub | 0.187 |
CL | 10.545 |
T12 | 0.88 |
hERG | 0.106 |
Ames | 0.007 |
ROA | 0.008 |
SkinSen | 0.243 |
Carcinogencity | 0.024 |
EI | 0.98 |
Respiratory | 0.041 |
NR-Aromatase | 0.012 |
Antiviral | No |
Prediction | 0.886287 |