Drug Interactions: This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions: Not Available

Chemical Identifiers

UNII: 71F2V60NN0
CAS number: 10023-48-0
InChI Key: HZSAJDVWZRBGIF-UHFFFAOYSA-N
InChI: InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)
IUPAC Name: 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonatooxy)ethyl]-4-methyl-1,3-thiazol-3-ium
SMILES: CC1=C(CCO[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N

References

General References

Not Available

External Links

Human Metabolome Database: HMDB0002666
KEGG Compound: C01081
PubChem Compound: 3382778
PubChem Substance: 46508670
ChemSpider: 2627905
BindingDB: 92961
ChEBI: 37574
ChEMBL: CHEMBL1236378
PDBe Ligand: TPS

Clinical Trials

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Pharmacoeconomics

Manufacturers: Not Available
Packagers: Not Available
Dosage Forms: Not Available
Prices: Not Available
Patents: Not Available

Properties

State

Solid

Experimental Properties

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.089 mg/mL	ALOGPS
logP	-1.7	ALOGPS
logP	-5.9	Chemaxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.66	Chemaxon
pKa (Strongest Basic)	5.3	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	6	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	125.27 Å²	Chemaxon
Rotatable Bond Count	6	Chemaxon
Refractivity	83.15 m³·mol^-1	Chemaxon
Polarizability	31.96 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	-	0.9972
Blood Brain Barrier	+	0.94
Caco-2 permeable	-	0.5201
P-glycoprotein substrate	Non-substrate	0.5603
P-glycoprotein inhibitor I	Non-inhibitor	0.939
P-glycoprotein inhibitor II	Non-inhibitor	0.951
Renal organic cation transporter	Non-inhibitor	0.8222
CYP450 2C9 substrate	Non-substrate	0.8291
CYP450 2D6 substrate	Non-substrate	0.8089
CYP450 3A4 substrate	Non-substrate	0.6086
CYP450 1A2 substrate	Non-inhibitor	0.7403
CYP450 2C9 inhibitor	Non-inhibitor	0.7418
CYP450 2D6 inhibitor	Non-inhibitor	0.866
CYP450 2C19 inhibitor	Non-inhibitor	0.7037
CYP450 3A4 inhibitor	Non-inhibitor	0.9511
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.7365
Ames test	Non AMES toxic	0.6258
Carcinogenicity	Non-carcinogens	0.9167
Biodegradation	Not ready biodegradable	0.8502
Rat acute toxicity	2.6400 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.8922
hERG inhibition (predictor II)	Non-inhibitor	0.5799

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0002-9231000000-81e5c080b3d74143f747
MS/MS Spectrum - , positive	LC-MS/MS	splash10-00di-0910000000-91bfc26c8bd1479b1d71
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	182.8740788	predicted	DarkChem Lite v0.1.0
[M-H]-	185.0144788	predicted	DarkChem Lite v0.1.0
[M-H]-	120.223236	predicted	DeepCCS 1.0 (2019)
[M+H]+	185.3135788	predicted	DarkChem Lite v0.1.0
[M+H]+	186.2719788	predicted	DarkChem Lite v0.1.0
[M+H]+	123.869545	predicted	DeepCCS 1.0 (2019)
[M+Na]+	186.2621788	predicted	DarkChem Lite v0.1.0
[M+Na]+	187.0374788	predicted	DarkChem Lite v0.1.0
[M+Na]+	132.26326	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Thiamine-phosphate synthase

Kind: Protein
Organism: Bacillus subtilis (strain 168)
Pharmacological action: Unknown

General Function: Condenses 4-methyl-5-(beta-hydroxyethyl)thiazole monophosphate (THZ-P) and 2-methyl-4-amino-5-hydroxymethyl pyrimidine pyrophosphate (HMP-PP) to form thiamine monophosphate (TMP). Is also able to use the 2-methoxy analog MeO-HMP-PP, as substrate in vitro, but not the 2-trifluoromethyl analog CF(3)-HMP-PP.
Specific Function: magnesium ion binding
Gene Name: thiE
Uniprot ID: P39594
Uniprot Name: Thiamine-phosphate synthase
Molecular Weight: 23680.755 Da

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52

Thiamine(1+) monophosphate

Identification

Structure for Thiamine(1+) monophosphate (DB03416)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets

References