TIOCONAZOLE

Search structure
Trade Names:
Synonyms:
Status: Approved (1983)
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: D01AC07
UNII: S57Y5X1117

Structure
InChI Key QXHHHPZILQDDPS-UHFFFAOYSA-N
Smile Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1
InChI
InChI=1S/C16H13Cl3N2OS/c17-12-1-2-13(14(18)7-12)15(8-21-5-4-20-10-21)22-9-11-3-6-23-16(11)19/h1-7,10,15H,8-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H13Cl3N2OS
Molecular Weight 387.72
AlogP 5.86
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 27.05
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 23.0

Pharmacology

Action Mechanism of Action Reference
INHIBITOR Cytochrome P450 51 inhibitor PubMed PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 17 Cytochrome P450 family 17A Cytochrome P450 17A1
- - - 505 -
Enzyme Oxidoreductase
- - - - 0

Related Entries

MCS

Scaffolds

Adverse Reactions

SOC By Demographic Distribution
System Organ Classification (SOC)
Relative Frequency (%)
Reproductive system and breast disorders
41.11
General disorders and administration site conditions
32.08
Skin and subcutaneous tissue disorders
7.85
Injury, poisoning and procedural complications
6.39
Immune system disorders
2.64
Nervous system disorders
2.3

Cross References

Resources Reference
CAS NUMBER 65899-73-2
ChEBI 77898
ChEMBL CHEMBL1200438
DrugBank DB01007
DrugCentral 2675
EPA CompTox DTXSID3046619
FDA SRS S57Y5X1117
Human Metabolome Database HMDB0015142
KEGG C08082
PharmGKB PA164746156
PubChem 5482
SureChEMBL SCHEMBL41354
ZINC ZINC00897385
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