Chemoinformaics analysis of PROTOCATECHUIC-ACID
Molecular Weight | 316.262 | nRot | 4 |
Heavy Atom Molecular Weight | 300.134 | nRig | 13 |
Exact Molecular Weight | 316.079 | nRing | 2 |
Solubility: LogS | -1.392 | nHRing | 1 |
Solubility: LogP | -0.977 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 13 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 39.5967 |
nHD | 6 | BPOL | 20.3913 |
QED | 0.38 |
Synth | 3.475 |
Natural Product Likeliness | 1.877 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.224 |
HIA | 0.887 |
CACO-2 | -6.32 |
MDCK | 0.000189875 |
BBB | 0.675 |
PPB | 0.216989 |
VDSS | 0.3 |
FU | 0.674914 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.027 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.117 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.006 |
CL | 1.791 |
T12 | 0.826 |
hERG | 0.058 |
Ames | 0.061 |
ROA | 0.037 |
SkinSen | 0.042 |
Carcinogencity | 0.024 |
EI | 0.013 |
Respiratory | 0.029 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.665642 |