| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 24th, 2004 | 23 | Yes |
Popular Name: Tioconazole Tioconazole
Find On: PubMed — Wikipedia — Google
CAS Numbers: 65899-73-2 , [65899-73-2]
(+-)-1-(2,4-Dichloro-beta-((2-chloro-3-ethenyl)oxy)phenethyl)imidazole
(+-)-1-[2-[(2-Chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole
1-(2,4-Dichloro-(beta-(2-chloro-3-thenyl)oxy)phenethyl)imidazole
1-(2,4-Dichloro-beta-((2-chloro-3-thenyl)-oxy)phenethyl)imidazole
1-[2-[(2-chlorothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
1-{2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl}imidazole
1H-Imidazole, 1-(2-((2-chloro-3-thienyl)methoxy)-2-(2,4-dichlorophenyl)ethyl)-
1H-Imidazole, 1-[2-[(2-chloro-3-thienyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-
5-23-04-00324 (Beilstein Handbook Reference)
65899-73-2; C08082; Tioconazole
65899-73-2; D00890; Tioconazole (JAN/USP/INN); Vagistat-1 (TN)
Tioconazol [INN-Spanish];Tioconazolum [INN-Latin]
| 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) | 4.83 | 12.68 | -34.29 | 1 | 3 | 1 | 28 | 388.727 | 6 | ↓ |
| Mid Mid (pH 6-8) | 4.83 | 12.17 | -6.65 | 0 | 3 | 0 | 27 | 387.719 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.65e-02 g/l | DrugBank-approved |
| Target | Antifection | Selleck Chemicals |
| Therapy | antifungal | SMDC Pharmakon |
| PUBCHEM_PATENT_ID | EP0064830A2; EP0149197A2; EP0149197B2; EP0170139A1; EP0196855A2; EP0197571A2; EP0197571B1; EP0198235A2; EP0222771A1; EP0227173A2; EP0227173B1; EP0241050A2; EP0241050B1; EP0243446A1; EP0243446B1; EP0253554A2; EP0270316A2; EP0291838A2; EP0291838B1; EP029394 | IBM Patent Data |
| Target | Others | Selleck Chemicals |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP17A-1-E | Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 505 | 0.38 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 505 | 0.38 | Binding ≤ 1μM |
| CP17A_HUMAN | P05093 | Cytochrome P450 17A1, Human | 505 | 0.38 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| Androgen biosynthesis | |
| Endogenous sterols | |
| Glucocorticoid biosynthesis |
