| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 17 | Yes |
Popular Name: METYRAPONE METYRAPONE
1,2-Di-3-pyridyl-2-methyl-1-propanone
1-Propanone, 1,2-di-3-pyridyl-2-methyl-
1-Propanone, 2-methyl-1,2-di-3-pyridinyl-
1-Propanone, 2-methyl-1,2-di-3-pyridyl-
2-Methyl-1,2-bis(3-pyridyl)-1-propanone
2-Methyl-1,2-di-3-pyridinyl-1-propanone
2-Methyl-1,2-di-3-pyridyl-1-propanone
2-methyl-1,2-dipyridin-3-yl-propan-1-one
2-methyl-1,2-dipyridin-3-yl-propan-1-one; CPD-7023; metopirone; metyrapone
2-methyl-1,2-dipyridin-3-ylpropan-1-one
54-36-4; D00410; Metopirone (TN); Metyrapone (JP16/USP/INN)
908-35-0; D05019; Metopirone ditartrate (TN); Metyrapone tartrate (USAN)
CPD000059134; METYRAPONE; SAM002297829
metirapona; metyrapone; metyraponum
| 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) | 1.76 | 5.36 | -9.29 | 0 | 3 | 0 | 43 | 226.279 | 3 | ↓ |
| Lo Low (pH 4.5-6) | 1.76 | 5.83 | -40.25 | 1 | 3 | 1 | 44 | 227.287 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.27e-01 g/l | DrugBank-approved |
| UniProt Database Links | ABAH3_ARATH; DIDH_COMTE; DIDH_PSESP; GAO_CICIN | ChEBI |
| Therapy | diagnostic aid | SMDC Iconix |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : M-8981 | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: M-8981 | NIH Clinical Collection via PubChem |
| Patent Database Links | US2008057068; US2008076828; US2008076829 | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1-2-E | Cytochrome P450 11B1 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 15 | 0.64 | Binding ≤ 10μM |
| C11B2-1-E | Cytochrome P450 11B2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 72 | 0.59 | Binding ≤ 10μM |
| C11B1-1-E | Cytochrome P450 11B1 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 7830 | 0.42 | Functional ≤ 10μM |
| CP3A4-2-E | Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic | Eukaryotes | 4932 | 0.44 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| C11B1_HUMAN | P15538 | Cytochrome P450 11B1, Human | 14.6 | 0.65 | Binding ≤ 1μM |
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 72 | 0.59 | Binding ≤ 1μM |
| C11B1_HUMAN | P15538 | Cytochrome P450 11B1, Human | 14.6 | 0.65 | Binding ≤ 10μM |
| C11B2_HUMAN | P19099 | Cytochrome P450 11B2, Human | 72 | 0.59 | Binding ≤ 10μM |
| C11B1_BOVIN | P15150 | Cytochrome P450 11B1, Bovin | 7830 | 0.42 | Functional ≤ 10μM |
| CP3A4_HUMAN | P08684 | Cytochrome P450 3A4, Human | 4931.73804 | 0.44 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Aflatoxin activation and detoxification | |
| Endogenous sterols | |
| Glucocorticoid biosynthesis | |
| Mineralocorticoid biosynthesis | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.