| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 7th, 2006 | 21 | Yes |
1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL THIOTHYMINE
1-[(2-hydroxyethoxy)methyl]-5-methyl-6-(phenylthio)2,4(1H,3H)-pyrimidinedione
| 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) | 1.27 | 1.63 | -10.91 | 2 | 6 | 0 | 84 | 308.359 | 6 | ↓ |
| Hi High (pH 8-9.5) | 1.72 | -0.17 | -52.66 | 1 | 6 | -1 | 87 | 307.351 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 4.87e-01 g/l | DrugBank-experimental |
| UniProt Database Links | ADHS1_ARCFU; ADHS2_ARCFU; ADHS_AQUAE; ADHS_HALSA; ADHS_META3; ADHS_METJA; ADHS_METM5; ADHS_METM6; ADHS_METM7; ADHS_METMP; ADHS_METTH; ADHS_METVS; DHQS_ACTCH; DHQS_ARATH; DHQS_ARCFU; DHQS_CENSY; DHQS_HALMA; DHQS_HALS3; DHQS_HALSA; DHQS_HALWD; DHQS_KORCO; D | ChEBI |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral | Viruses | 7000 | 0.34 | Binding ≤ 10μM |
| Q72547-1-V | Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 1), Viral | Viruses | 5060 | 0.35 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 8100 | 0.34 | Functional ≤ 10μM |
| Z50677-1-O | Human Immunodeficiency Virus (cluster #1 Of 3), Other | Other | 8100 | 0.34 | Functional ≤ 10μM |
| Z80076-1-O | CEM-SS (T-cell Leukemia) (cluster #1 Of 5), Other | Other | 2000 | 0.38 | Functional ≤ 10μM |
| Z80295-2-O | MT4 (Lymphocytes) (cluster #2 Of 8), Other | Other | 7000 | 0.34 | Functional ≤ 10μM |
| Z80874-1-O | CEM (T-cell Leukemia) (cluster #1 Of 7), Other | Other | 8300 | 0.34 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 7000 | 0.34 | Binding ≤ 10μM |
| Z80874 | Z80874 | CEM (T-cell Leukemia) | 8300 | 0.34 | Functional ≤ 10μM |
| Z80076 | Z80076 | CEM-SS (T-cell Leukemia) | 2000 | 0.38 | Functional ≤ 10μM |
| Z50677 | Z50677 | Human Immunodeficiency Virus | 6500 | 0.35 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 2000 | 0.38 | Functional ≤ 10μM |
| Q72547_9HIV1 | Q72547 | Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 | 5060 | 0.35 | Functional ≤ 10μM |
| Z80295 | Z80295 | MT4 (Lymphocytes) | 5060 | 0.35 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.