UCSF

ZINC00897385

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 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 12.13 -33.31 1 3 1 28 388.727 6 ↓
Mid Mid (pH 6-8) 4.83 11.61 -6.8 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
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% )