UCSF

ZINC00608101

Draw Identity 99% 90% 80% 70%

Substance Information

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]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

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 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.65e-02 g/l DrugBank-approved
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

Activity (Go SEA)

Clustered Target Annotations
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
ChEMBL Target Annotations
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

Analogs ( Draw Identity 99% 90% 80% 70% )