Chemoinformaics analysis of 1,2-Benzenedicarboxylic acid
Molecular Weight | 301.298 | nRot | 4 |
Heavy Atom Molecular Weight | 286.178 | nRig | 14 |
Exact Molecular Weight | 301.095 | nRing | 2 |
Solubility: LogS | -3.102 | nHRing | 0 |
Solubility: LogP | 1.193 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 41.8319 |
nHD | 3 | BPOL | 17.9501 |
QED | 0.339 |
Synth | 2.29 |
Natural Product Likeliness | -0.007 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.992 |
HIA | 0.028 |
CACO-2 | -5.124 |
MDCK | 0.000105556 |
BBB | 0.867 |
PPB | 0.823347 |
VDSS | 0.978 |
FU | 0.131281 |
CYP1A2-inh | 0.681 |
CYP1A2-sub | 0.117 |
CYP2c19-inh | 0.276 |
CYP2c19-sub | 0.062 |
CYP2c9-inh | 0.472 |
CYP2c9-sub | 0.188 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.198 |
CYP3a4-inh | 0.435 |
CYP3a4-sub | 0.179 |
CL | 4.649 |
T12 | 0.712 |
hERG | 0.028 |
Ames | 0.131 |
ROA | 0.009 |
SkinSen | 0.066 |
Carcinogencity | 0.082 |
EI | 0.068 |
Respiratory | 0.525 |
NR-Aromatase | 0.532 |
Antiviral | Yes |
Prediction | 0.85685 |