Chemoinformaics analysis of 2,3-Dihydroxybenzoic acid
Molecular Weight | 154.121 | nRot | 1 |
Heavy Atom Molecular Weight | 148.073 | nRig | 17 |
Exact Molecular Weight | 154.027 | nRing | 1 |
Solubility: LogS | -3.186 | nHRing | 0 |
Solubility: LogP | 6.224 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | 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 | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 18.8988 |
nHD | 3 | BPOL | 6.88724 |
QED | 0.387 |
Synth | 3.711 |
Natural Product Likeliness | 1.571 |
NR-PPAR-gamma | 0.916 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.373 |
Pgp-sub | 0.707 |
HIA | 0.016 |
CACO-2 | -5.195 |
MDCK | 0.0000181 |
BBB | 0.002 |
PPB | 0.970003 |
VDSS | 0.629 |
FU | 0.0479464 |
CYP1A2-inh | 0.953 |
CYP1A2-sub | 0.733 |
CYP2c19-inh | 0.589 |
CYP2c19-sub | 0.095 |
CYP2c9-inh | 0.76 |
CYP2c9-sub | 0.947 |
CYP2d6-inh | 0.943 |
CYP2d6-sub | 0.459 |
CYP3a4-inh | 0.235 |
CYP3a4-sub | 0.138 |
CL | 7.343 |
T12 | 0.644 |
hERG | 0.028 |
Ames | 0.078 |
ROA | 0.416 |
SkinSen | 0.956 |
Carcinogencity | 0.15 |
EI | 0.898 |
Respiratory | 0.761 |
NR-Aromatase | 0.036 |
Antiviral | No |
Prediction | 0.794335 |