| Ingredient Name | 2-(Difluoromethyl)-1H-benzimidazole |
| Pubchem CID | 597703 |
| Iupac name | 2-(difluoromethyl)-1H-benzimidazole |
| Molecular Formula | C8H6F2N2 |
| Molecular Weight | 168.14 |
| Isomeric smiles | C1=CC=C2C(=C1)NC(=N2)C(F)F |
| InChI | InChI=1S/C8H6F2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12) |
| InChIKey | PURNIHSRWGYONZ-UHFFFAOYSA-N |
| External Database Links | TCMSuite: 43007 ChEMBL: CHEMBL1502799 |
| nHA(Number of hydrogen bond acceptors) | 2 |
| nHD(Number of hydrogen bond donors) | 1 |
| nRot(Number of rotatable bonds) | 1 |
| nRing(Number of rings) | 2 |
| MaxRing(Number of atoms in the biggest ring) | 9 |
| nHet(Number of heteroatoms) | 4 |
| nRig(Number of rigid bonds) | 10 |
| Flexibility | 0.1 |
| Stereo Centers(Number of stereocenters) | 0 |
| TPSA(Topological polar surface area) | 28.68 |
| logS(The logarithm of aqueous solubility value) | -2.421 |
| logP(The logarithm of the n-octanol/water distribution coefficient) | 2.172 |
| logD7.4(The logarithm of the n-octanol/water distribution coefficients at pH=7.4) | 2.319 |
| Quantitative Estimate of Drug-likeness | 0.696 |
| Synthetic accessibility score | 2.101 |
| Natural Product-likeness score | -2.02 |
| Lipinski Rule | Accepted |
| GSK Rule | Accepted |
| Golden Triangle | Rejected |
| Caco-2 Permeability | -4.781 |
| MDCK Permeability | 2.81E-05 |
| Pgp-substrate | 0.162 |
| HIA(human intestinal absorption) | 0.007 |
| F20%(20% Oral Bioavailability) | 0.002 |
| F30%(30% Oral Bioavailability) | 0.012 |
| PPB(Plasma protein binding) | 89.24% |
| VD(Volume Distribution) | 1.314 |
| BBB Penetration(Blood brain barrier penetration) | 0.961 |
| B3 Penetration(Blood brain barrier penetration) | Permeable |
| Fu(The fraction unbound in plasms) | 11.18% |
| CYP1A2 inhibitor | 0.98 |
| CYP1A2 substrate | 0.907 |
| CYP2C19 inhibitor | 0.668 |
| CYP2C19 substrate | 0.066 |
| CYP2C9 inhibitor | 0.117 |
| CYP2C9 substrate | 0.055 |
| CYP2D6 inhibitor | 0.716 |
| CYP2D6 substrate | 0.186 |
| CYP3A4 inhibitor | 0.092 |
| CYP3A4 substrate | 0.25 |
| CL(The clearance of a drug) | 6.055 |
| T1/2 | 0.741 |
| NonBiodegradable Rule | 0 |
| Pfizer Rule | Accepted |
| SR-MMP | 0.031 |
| FDAMDD(FDA Maximum (Recommended) Daily Dose) | 0.769 |
| IGC50 | 2.821 |
| LC50FM | 3.668 |
| LC50DM | 6.051 |
| NR-AR(Androgen receptor) | 0.031 |
| NR-AR-LBD(Androgen receptor) | 0.002 |
| NR-Aromatase | 0.006 |
| NR-ER(Estrogen receptor) | 0.025 |
| NR-ER-LBD(Estrogen receptor) | 0.003 |
| Skin Sensitization Rule | 1 |
| Skin Sensitization | 0.097 |
| Acute Toxicity Rule | 2 |
| Rat Oral Acute Toxicity | 0.46 |
| hERG Blockers | 0.06 |
| H-HT(The human hepatotoxicity) | 0.661 |
| DILI(Drug-induced liver injury) | 0.952 |
| Eye Corrosion | 0.052 |
| Eye Irritation | 0.908 |
| Respiratory Toxicity | 0.651 |
| AMES Toxicity | 0.075 |
| Carcinogencity | 0.516 |
| SR-ARE(Antioxidant Response Element) | 0.17 |
| SR-ATAD5(ATPase family AAA domain-containing protein 5) | 0.047 |
| SR-p53 | 0.018 |