| Ingredient Name | 2-((Carboxymethyl)amino)-4-chlorobenzoic acid |
| Pubchem CID | 11107141 |
| Iupac name | 2-(carboxymethylamino)-4-chlorobenzoic acid |
| Molecular Formula | C9H8ClNO4 |
| Molecular Weight | 229.62 |
| Isomeric smiles | C1=CC(=C(C=C1Cl)NCC(=O)O)C(=O)O |
| InChI | InChI=1S/C9H8ClNO4/c10-5-1-2-6(9(14)15)7(3-5)11-4-8(12)13/h1-3,11H,4H2,(H,12,13)(H,14,15) |
| InChIKey | UDXGKLGUAJLLCJ-UHFFFAOYSA-N |
| External Database Links | TCMSID: 13735 |
| nHA(Number of hydrogen bond acceptors) | 5 |
| nHD(Number of hydrogen bond donors) | 3 |
| nRot(Number of rotatable bonds) | 4 |
| nRing(Number of rings) | 1 |
| MaxRing(Number of atoms in the biggest ring) | 6 |
| nHet(Number of heteroatoms) | 6 |
| nRig(Number of rigid bonds) | 8 |
| Flexibility | 0.5 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 86.63 |
| logS(The logarithm of aqueous solubility value) | -3.186 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.037 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 3.928 |
| Quantitative Estimate of Drug-likeness | 0.729 |
| Synthetic accessibility score | 1.85 |
| Natural Product-likeness score | -0.918 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Accepted |
| Caco-2 Permeability | -5.824 |
| MDCK Permeability | 9.35E-06 |
| Pgp-substrate | 0.004 |
| HIA(human intestinal absorption) | 0.013 |
| F20%(20% Oral Bioavailability) | 0.001 |
| F30%(30% Oral Bioavailability) | 0.012 |
| PPB(Plasma protein binding) | 92.22% |
| VD(Volume Distribution) | 0.206 |
| BBB Penetration(Blood brain barrier penetration) | 0.094 |
| B3 Penetration(Blood brain barrier penetration) | Non-Permeable |
| Fu(The fraction unbound in plasms) | 4.76% |
| CYP1A2 inhibitor | 0.125 |
| CYP1A2 substrate | 0.059 |
| CYP2C19 inhibitor | 0.104 |
| CYP2C19 substrate | 0.044 |
| CYP2C9 inhibitor | 0.206 |
| CYP2C9 substrate | 0.197 |
| CYP2D6 inhibitor | 0.044 |
| CYP2D6 substrate | 0.119 |
| CYP3A4 inhibitor | 0.028 |
| CYP3A4 substrate | 0.017 |
| CL(The clearance of a drug) | 1.405 |
| T1/2 | 0.91 |
| NonBiodegradable Rule | 1 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.029 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.009 |
| IGC50 | 2.553 |
| LC50FM | 3.302 |
| LC50DM | 3.427 |
| NR-AR(Androgen receptor) | 0.021 |
| NR-AR-LBD(Androgen receptor) | 0.008 |
| NR-Aromatase | 0.005 |
| NR-ER(Estrogen receptor) | 0.138 |
| NR-ER-LBD(Estrogen receptor) | 0.02 |
| Skin Sensitization Rule | 2 |
| Skin Sensitization | 0.465 |
| Acute Toxicity Rule | 1 |
| Rat Oral Acute Toxicity | 0.044 |
| hERG Blockers | 0.088 |
| H-HT(The human hepatotoxicity) | 0.538 |
| DILI(Drug-induced liver injury) | 0.853 |
| Eye Corrosion | 0.005 |
| Eye Irritation | 0.467 |
| Respiratory Toxicity | 0.472 |
| AMES Toxicity | 0.009 |
| Carcinogencity | 0.019 |
| SR-ARE(Antioxidant Response Element) | 0.058 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.01 |
| SR-p53 | 0.017 |