Chemoinformaics analysis of Protocatechuic acid
Molecular Weight | 496.913 | nRot | 6 |
Heavy Atom Molecular Weight | 448.529 | nRig | 7 |
Exact Molecular Weight | 496.286 | nRing | 1 |
Solubility: LogS | -7.248 | nHRing | 0 |
Solubility: LogP | 7.943 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 80 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | 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 | 93.5541 |
nHD | 0 | BPOL | 100.55 |
QED | 0.37 |
Synth | 2.932 |
Natural Product Likeliness | -0.1 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.964 |
Pgp-sub | 0.006 |
HIA | 0.967 |
CACO-2 | -5.749 |
MDCK | 0.000012 |
BBB | 0 |
PPB | 1.08403 |
VDSS | 6.483 |
FU | 0.00489175 |
CYP1A2-inh | 0.303 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.728 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.697 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.062 |
CYP2d6-sub | 0.874 |
CYP3a4-inh | 0.779 |
CYP3a4-sub | 0.377 |
CL | 2.906 |
T12 | 0.636 |
hERG | 0.003 |
Ames | 0.014 |
ROA | 0.044 |
SkinSen | 0.037 |
Carcinogencity | 0.009 |
EI | 0.99 |
Respiratory | 0.327 |
NR-Aromatase | 0.424 |
Antiviral | Yes |
Prediction | 0.54716 |