Chemoinformaics analysis of 2,3,5-Trihydroxybenzoic acid
Molecular Weight | 170.12 | nRot | 1 |
Heavy Atom Molecular Weight | 164.072 | nRig | 7 |
Exact Molecular Weight | 170.022 | nRing | 1 |
Solubility: LogS | -1.136 | nHRing | 0 |
Solubility: LogP | 1.055 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | 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 | 5 | 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 | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 19.7008 |
nHD | 4 | BPOL | 6.88724 |
QED | 0.363 |
Synth | 2.142 |
Natural Product Likeliness | 1.162 |
NR-PPAR-gamma | 0.091 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.042 |
CACO-2 | -5.719 |
MDCK | 0.00000434 |
BBB | 0.081 |
PPB | 0.617484 |
VDSS | 0.465 |
FU | 0.288482 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.043 |
CYP2c9-inh | 0.157 |
CYP2c9-sub | 0.106 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.024 |
CL | 12.245 |
T12 | 0.952 |
hERG | 0.021 |
Ames | 0.025 |
ROA | 0.071 |
SkinSen | 0.871 |
Carcinogencity | 0.028 |
EI | 0.874 |
Respiratory | 0.338 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.859715 |