Chemoinformaics analysis of Terephthalic acid
Molecular Weight | 166.132 | nRot | 2 |
Heavy Atom Molecular Weight | 160.084 | nRig | 8 |
Exact Molecular Weight | 166.027 | nRing | 1 |
Solubility: LogS | -2.725 | nHRing | 0 |
Solubility: LogP | 1.89 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 2 | APOL | 20.5688 |
nHD | 2 | BPOL | 7.75524 |
QED | 0.689 |
Synth | 1.297 |
Natural Product Likeliness | -0.042 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.046 |
CACO-2 | -5.694 |
MDCK | 0.0000139 |
BBB | 0.367 |
PPB | 0.434754 |
VDSS | 0.217 |
FU | 0.467783 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.032 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.047 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.036 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.015 |
CL | 1.169 |
T12 | 0.934 |
hERG | 0.065 |
Ames | 0.018 |
ROA | 0.198 |
SkinSen | 0.228 |
Carcinogencity | 0.013 |
EI | 0.992 |
Respiratory | 0.1 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.821744 |