| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 12 | Yes |
Popular Name: 1-benzyl-1H-imidazole 1-benzyl-1H-imidazole
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.59 | 7.76 | -7.27 | 0 | 2 | 0 | 18 | 158.204 | 2 | ↓ |
| Mid Mid (pH 6-8) | 1.59 | 8.27 | -32.69 | 1 | 2 | 1 | 19 | 159.212 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.47e+00 g/l | DrugBank-experimental |
| BP | 122 / 0.7 | TCI |
| BP [°C] | 310 | Acros Organics |
| Boiling_Point | 310? | Alfa-Aesar |
| Boiling_Point | 310° | Alfa-Aesar |
| MP | 68 - 70 | Enamine Building Blocks |
| Mp [°C] | 68 - 71 | Acros Organics |
| MP | 68-71° | Oakwood Chemical |
| Melting_Point | 68-73? | Alfa-Aesar |
| Melting_Point | 68-73° | Alfa-Aesar |
| MP | 71 - 73 | Enamine Building Blocks |
| MP | 71...73 | Enamine Building Blocks |
| MP | 73 | TCI |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 97% | Fluorochem |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : Sigma Chemical Company; NCC_SUPPLIER_STRUCTURE_ID : 116416 | NIH Clinical Collection via PubChem |
| S phrase | S24/25: Avoid contact with skin and eyes. | Acros Organics |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: Sigma Chemical Company; SUPPLIER_STRUCTURE_ID: 116416 | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1-2-E | Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 709 | 0.72 | Binding ≤ 10μM |
| C11B2-1-E | Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 456 | 0.74 | Binding ≤ 10μM |
| CP19A-3-E | Cytochrome P450 19A1 (cluster #3 Of 3), Eukaryotic | Eukaryotes | 150 | 0.80 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1_HUMAN | P15538 | Cytochrome P450 11B1, Human | 135 | 0.80 | Binding ≤ 1μM |
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 456 | 0.74 | Binding ≤ 1μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 150 | 0.80 | Binding ≤ 1μM |
| C11B1_HUMAN | P15538 | Cytochrome P450 11B1, Human | 135 | 0.80 | Binding ≤ 10μM |
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 1799 | 0.67 | Binding ≤ 10μM |
| CP19A_HUMAN | P11511 | Cytochrome P450 19A1, Human | 150 | 0.80 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Endogenous sterols | |
| Estrogen biosynthesis | |
| Glucocorticoid biosynthesis | |
| Mineralocorticoid biosynthesis |
