| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 14th, 2009 | 33 | No |
Popular Name: minocycline hydrochloride minocycline hydrochloride
Find On: PubMed — Wikipedia — Google
CAS Number: 13614-98-7, 10118-90-8 [m
| 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) | -1.54 | 5.08 | -55.69 | 5 | 10 | 0 | 165 | 457.483 | 2 | ↓ |
| Hi High (pH 8-9.5) | -1.54 | 6.08 | -106.53 | 4 | 10 | -1 | 168 | 456.475 | 2 | ↓ |
| Hi High (pH 8-9.5) | -1.54 | 3.47 | -74.77 | 4 | 10 | -1 | 164 | 456.475 | 2 | ↓ |
| Hi High (pH 8-9.5) | -0.81 | 3.69 | -55.76 | 4 | 10 | -1 | 164 | 456.475 | 3 | ↓ |
| Hi High (pH 8-9.5) | -0.81 | 6.34 | -113.88 | 4 | 10 | -1 | 168 | 456.475 | 3 | ↓ |
| Hi High (pH 8-9.5) | -0.81 | 4.69 | -120.16 | 3 | 10 | -2 | 167 | 455.467 | 3 | ↓ |
| Hi High (pH 8-9.5) | -1.54 | 4.47 | -147.46 | 3 | 10 | -2 | 167 | 455.467 | 2 | ↓ |
| Hi High (pH 8-9.5) | -1.54 | 4.47 | -138.89 | 3 | 10 | -2 | 167 | 455.467 | 2 | ↓ |
| Hi High (pH 8-9.5) | -1.54 | 3.47 | -68.5 | 4 | 10 | -1 | 164 | 456.475 | 2 | ↓ |
| Hi High (pH 8-9.5) | -0.23 | 5.42 | -169.18 | 4 | 10 | -2 | 174 | 455.467 | 3 | ↓ |
| Mid Mid (pH 6-8) | -0.81 | 5.34 | -60.12 | 5 | 10 | 0 | 165 | 457.483 | 3 | ↓ |
| Mid Mid (pH 6-8) | -0.81 | 5.94 | -74.35 | 4 | 10 | -1 | 168 | 456.475 | 3 | ↓ |
| Mid Mid (pH 6-8) | -1.54 | 4.35 | -53.86 | 6 | 10 | 1 | 163 | 458.491 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Therapy | antibacterial | SMDC MicroSource |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : M-4482; 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: M-4482; SALT: 1 hydrogen chloride | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDFA-1-B | Multidrug Translocase MdfA (cluster #1 Of 1), Bacterial | Bacteria | 2600 | 0.24 | Functional ≤ 10μM |
| Z50380-2-O | Mycobacterium Smegmatis (cluster #2 Of 4), Other | Other | 7230 | 0.22 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 3000 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MDFA_ECOLI | P0AEY8 | Multidrug Translocase MdfA, Ecoli | 2600 | 0.24 | Functional ≤ 10μM |
| Z50380 | Z50380 | Mycobacterium Smegmatis | 5020 | 0.22 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 5011.87234 | 0.22 | Functional ≤ 10μM |
