Chemoinformaics analysis of 2,5-Dihydroxyterephthalic acid
Molecular Weight | 198.13 | nRot | 2 |
Heavy Atom Molecular Weight | 192.082 | nRig | 8 |
Exact Molecular Weight | 198.016 | nRing | 1 |
Solubility: LogS | -2.359 | nHRing | 0 |
Solubility: LogP | 1.919 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | 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 | 6 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 22.1728 |
nHD | 4 | BPOL | 7.75524 |
QED | 0.514 |
Synth | 2.029 |
Natural Product Likeliness | 0.394 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.497 |
CACO-2 | -5.912 |
MDCK | 0.00000357 |
BBB | 0.165 |
PPB | 0.629715 |
VDSS | 0.343 |
FU | 0.301211 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.031 |
CYP2c9-inh | 0.181 |
CYP2c9-sub | 0.042 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.068 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.008 |
CL | 2.284 |
T12 | 0.951 |
hERG | 0.026 |
Ames | 0.016 |
ROA | 0.097 |
SkinSen | 0.348 |
Carcinogencity | 0.008 |
EI | 0.584 |
Respiratory | 0.812 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.885616 |