[5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-yl]azanium;dichloride

Details

• Internal ID: 22c5ae7f-3e70-4729-844e-9b77bb294716
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Thiamines
• IUPAC Name: [5-[[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]methyl]-2-methylpyrimidin-4-yl]azanium;dichloride
• SMILES (Canonical): CC1=C(SC=[N+]1CC2=CN=C(N=C2[NH3+])C)CCO.[Cl-].[Cl-]
• SMILES (Isomeric): CC1=C(SC=[N+]1CC2=CN=C(N=C2[NH3+])C)CCO.[Cl-].[Cl-]
• InChI: InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1
• InChI Key: DPJRMOMPQZCRJU-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈Cl₂N₄OS
• Molecular Weight: 337.30 g/mol
• Exact Mass: 336.0578378 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -6.09
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9320	93.20%
Caco-2	+	0.9313	93.13%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Lysosomes	0.6368	63.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8921	89.21%
OATP1B3 inhibitior	+	0.9383	93.83%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8503	85.03%
P-glycoprotein inhibitior	-	0.9243	92.43%
P-glycoprotein substrate	-	0.6798	67.98%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7716	77.16%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.7428	74.28%
CYP2C9 inhibition	-	0.7013	70.13%
CYP2C19 inhibition	-	0.6403	64.03%
CYP2D6 inhibition	-	0.6688	66.88%
CYP1A2 inhibition	-	0.5088	50.88%
CYP2C8 inhibition	+	0.5740	57.40%
CYP inhibitory promiscuity	-	0.6140	61.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.4805	48.05%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.9520	95.20%
Skin irritation	-	0.7542	75.42%
Skin corrosion	-	0.9094	90.94%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4234	42.34%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8368	83.68%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.5769	57.69%
Acute Oral Toxicity (c)	III	0.5906	59.06%
Estrogen receptor binding	-	0.6363	63.63%
Androgen receptor binding	-	0.5428	54.28%
Thyroid receptor binding	+	0.6272	62.72%
Glucocorticoid receptor binding	-	0.4685	46.85%
Aromatase binding	-	0.5319	53.19%
PPAR gamma	+	0.5342	53.42%
Honey bee toxicity	-	0.9226	92.26%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.6865	68.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.60%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.36%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.39%	97.36%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.89%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.48%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.30%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.30%	89.34%
CHEMBL4208	P20618	Proteasome component C5	81.80%	90.00%
CHEMBL2581	P07339	Cathepsin D	81.32%	98.95%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	81.12%	85.49%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.81%	92.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 517305
• NPASS: NPC189436
• ChEMBL: CHEMBL1200941