2-Pyridinethiol 1-Oxide Zinc Salt

Details

• Internal ID: ce85693a-c331-4153-bb3a-904f92117da5
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Dihydropyridines
• IUPAC Name: zinc bis(1-oxidopyridine-2-thione)
• InChI: InChI=1S/2C5H4NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4H;/q2*-1;+2
• InChI Key: PICXIOQBANWBIZ-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈N₂O₂S₂Zn
• Molecular Weight: 317.70 g/mol
• Exact Mass: 315.931862 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 3.12
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 1-Hydroxypyridine-2-thione zinc salt
• Zinc pyrithione (JAN)
• ZINC PYRITHIONE [JAN]
• Zinc - pyrion
• Zn - pyrion
• 2-Pyridinethiol 1-Oxide Zinc Salt
• zinc 1-oxidopyridin-1-ium-2-thiolate
• Zinc pyrithione(USAN
• Sebulon Shampoo (TN)
• Zincon Dandruff Shampoo
• Pyrithione zinc (USAN/INN)
• PYRITHIONE ZINC [INN]
• SCHEMBL136623
• zinc 1-oxido-2-pyridinethione
• PYRITHIONE ZINC [USAN]
• ZINC PYRITHIONE [HSDB]
• ZINC PYRITHONE [VANDF]
• GTPL2597
• SCHEMBL1829425
• PYRITHIONE ZINC [VANDF]
• ZINC PYRITHIONE [VANDF]
• CHEMBL1200471
• CHEMBL3392049
• PYRITHIONE ZINC [MART.]
• SCHEMBL29636340
• PYRITHIONE ZINC [WHO-DD]
• OTPSWLRZXRHDNX-UHFFFAOYSA-L
• GLXC-21313
• zinc 1-oxidanidylpyridine-2-thione
• zinc 1-oxidopyridin-1-ium-2-thiol
• PYRITHIONE ZINC [ORANGE BOOK]
• AKOS015891514
• AKOS015951268
• OM-1563
• PYRITHIONE ZINC DERIVATIVE [MI]
• Bis(2-pyridylthio) Zinc 1,1'-Dioxide
• NCGC00091933-02
• AC-13775
• M0633
• {Bis[1-hydroxy-2(1H)-pyridinethionato]zinc}
• D01938
• A806815

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9622	96.22%
Caco-2	+	0.9773	97.73%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6688	66.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9660	96.60%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8933	89.33%
P-glycoprotein inhibitior	-	0.9699	96.99%
P-glycoprotein substrate	-	0.9844	98.44%
CYP3A4 substrate	-	0.7623	76.23%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.7719	77.19%
CYP2C9 inhibition	-	0.6425	64.25%
CYP2C19 inhibition	+	0.5167	51.67%
CYP2D6 inhibition	-	0.8881	88.81%
CYP1A2 inhibition	+	0.5953	59.53%
CYP2C8 inhibition	-	0.9046	90.46%
CYP inhibitory promiscuity	+	0.5734	57.34%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8513	85.13%
Carcinogenicity (trinary)	Non-required	0.4883	48.83%
Eye corrosion	-	0.9782	97.82%
Eye irritation	+	0.9853	98.53%
Skin irritation	-	0.6242	62.42%
Skin corrosion	-	0.9182	91.82%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8802	88.02%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	-	0.7723	77.23%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6639	66.39%
Acute Oral Toxicity (c)	III	0.6787	67.87%
Estrogen receptor binding	+	0.7484	74.84%
Androgen receptor binding	-	0.5580	55.80%
Thyroid receptor binding	-	0.5934	59.34%
Glucocorticoid receptor binding	-	0.7453	74.53%
Aromatase binding	-	0.7162	71.62%
PPAR gamma	-	0.7403	74.03%
Honey bee toxicity	-	0.9337	93.37%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.8665	86.65%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	25118.9 nM	Potency	via CMAUP
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	2818.4 nM	Potency	via CMAUP
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	2511.9 nM	Potency	via CMAUP
CHEMBL4096	P04637	Cellular tumor antigen p53	794.3 nM; 3981.1 nM; 794.3 nM	Potency; Potency; Potency	via CMAUP; via CMAUP; via Super-PRED
CHEMBL4159	Q99714	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	12589.3 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	2511.9 nM	Potency	via CMAUP
CHEMBL4040	P28482	MAP kinase ERK2	3981.1 nM; 19952.6 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	31622.8 nM; 39810.7 nM	Potency; Potency	via CMAUP; via CMAUP
CHEMBL1293232	Q16637	Survival motor neuron protein	5623.4 nM	Potency	via CMAUP
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	10000 nM	Potency	via CMAUP
CHEMBL1293227	O75604	Ubiquitin carboxyl-terminal hydrolase 2	1995.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	84.35%	98.95%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.06%	93.81%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.85%	96.09%

Plants that contains it

• Trivalvaria costata

Cross-Links

• PubChem: 3005837
• NPASS: NPC250999
• ChEMBL: CHEMBL3392049