Details of the Drug

General Information of Drug (ID: DMDBZMV)

Drug Name

Vitamin B6

Synonyms

Aderoxin; Alestrol; Becilan; Beesix; Benadon; Bonasanit; Godabion; Hexavibex; Hexermin; Hexermine; Hexobion; Nestrex; Paxadon; Pydox; Pyridipca; Pyridox; Spondylonal; Vitaped; Adermin hydrochloride; Adermine hydrochloride; Aderomine hydrochloride; Component of Alestrol; Hexabione hydrochloride; PN HCl; PYRIDOXINE HYDROCHLORIDE; Pyridoxin hydrochloride; Pyridoxine HCl; Pyridoxine chloride; Pyridoxine hydrogen chloride; Pyridoxine monohydrochloride; Pyridoxinium chloride; Pyridoxinum hydrochloricum; Pyridoxol hydrochloride; Rodex TD; AIDS006784; Campoviton 6; Vitamin V6; AIDS-006784; Cernevit-12; Pyridoxine (INN); Pyridoxine Hydrochloride (B6); Pyridoxine hydrochloride[USAN:JAN]; Pyridoxine, hydrochloride; Pyridoxine-HCl Microencapsulated; Pyridoxinum hydrochloricum (Hungarian); Pyridoxol, hydrochloride; Rodex (R); Vitamin B6-hydrochloride; Vitamin V6 (TN); Vitamin-B6 hydrochloride; Hexa-Betalin (R); Hexa-betalin (TN); Pyridoxine hydrochloride (JP15/USP); Tex Six T.R.; PYRIDOXINE HYDROCHLORIDE, U.S.P.; (5-hydroxy-4,6-dimethylpyridin-3-yl)methyl phosphate; 2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine; 2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine; 2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin; 2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin [German]; 2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine; 2-methyl-3-hydroxy-4,5-bis(hydroxy-methyl) pyridine; 2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine; 2-methyl-4,5-dimethylol-pyridin-3-ol; 3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, hydrochloride; 3-Hydroxy-4,5-dihydroxymethyl-2-methylpyridine hydrochloride; 3-Hydroxy-4,5-dimethylol-.alpha.-picoline hydrochloride; 3-Hydroxy-4,5-dimethylol-alpha-picoline hydrochloride; 4,5-Bis(hydroxymethyl)-2-methyl-3-pyridinol; 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol hydrochloride; 4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol hydrochloride; 4,5-bis(hydroxymethyl)-2-methylpyridine-3-ol; 4-Deoxypyridoxine 5'-phosphate; 5-Hydroxy-6-methyl-3,4-pyridinedicarbinol hydrochloride; 5-Hydroxy-6-methyl-3,4-pyridinedimethanol hydrochloride; 5-Hydroxy-6-methyl-3,4-pyridinedimethanol, hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Vitamin B6 deficiency	5B5D	Approved	[1]
Pyridoxine-dependent epilepsy	N.A.	Investigative	[2]
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Therapeutic Class

Vitamins

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

169.18

Logarithm of the Partition Coefficient (xlogp)

-0.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

ADMET Property

Absorption Tmax: The time to maximum plasma concentration (Tmax) is 5.5 h []
BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [3]
Clearance: The drug present in the plasma can be removed from the body at the rate of 7.9 mL/min/kg [4]
Half-life: The concentration or amount of drug in body reduced by one-half in 15 - 20 days [4]
Metabolism: The drug is metabolized via the liver []
MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 39.42505 micromolar/kg/day [5]
Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.66 L/kg [4]
Water Solubility: The ability of drug to dissolve in water is measured as 222 mg/mL [3]

Chemical Identifiers

Formula: C8H11NO3
IUPAC Name: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
Canonical SMILES: CC1=NC=C(C(=C1O)CO)CO
InChI: InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1054
ChEBI ID: CHEBI:16709
CAS Number: 65-23-6
DrugBank ID: DB00165
TTD ID: D07MUN
INTEDE ID: DR1935
ACDINA ID: D00572

Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatic-L-amino-acid decarboxylase (DDC)	TTN451K	DDC_HUMAN	Cofactor	[6]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Pyridoxal phosphate phosphatase (PDXP)_{Main DME}	DE2UNSW	PLPP_HUMAN	Substrate	[7]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Apoptosis regulator BAX (BAX)	OTAW0V4V	BAX_HUMAN	Gene/Protein Processing	[8]
Caspase-8 (CASP8)	OTA8TVI8	CASP8_HUMAN	Gene/Protein Processing	[8]
Peroxisome proliferator-activated receptor gamma coactivator 1-alpha (PPARGC1A)	OTHCDQ22	PRGC1_HUMAN	Gene/Protein Processing	[9]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Vitamin B6 deficiency

ICD Disease Classification

5B5D

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Aromatic-L-amino-acid decarboxylase (DDC)	DTT	DDC	7.84E-03	-1.49	-1.01

Molecular Expression Atlas (MEA)

MEA Detail

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Drug Inactive Ingredient(s) (DIG) and Formulation(s) of This Drug

DIG

DIG Name	DIG ID	PubChem CID	Functional Classification
Stearic acid	E00079	5281	Emulsifying agent; Solubilizing agent; Viscosity-controlling agent; lubricant
Magnesium stearate	E00208	11177	lubricant
Silicon dioxide	E00670	Not Available	Anticaking agent; Opacifying agent; Viscosity-controlling agent
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Pharmaceutical Formulation

Formulation Name	Drug Dosage	Dosage Form	Route
Pyridoxine 25 mg tablet	25 mg	Oral Tablet	Oral
Pyridoxine 50 mg tablet	50 mg	Oral Tablet	Oral

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References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Pyridoxine-Dependent Epilepsy and Antiquitin Deficiency Resulting in Neonatal-Onset Refractory Seizures. Brain Sci. 2021 Dec 31;12(1):65.
3	BDDCS applied to over 900 drugs
4	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5	Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
6	Functional COMT variant predicts response to high dose pyridoxine in Parkinson's disease. Am J Med Genet B Neuropsychiatr Genet. 2005 Aug 5;137B(1):1-4.
7	Purification and characterization of vitamin B6-phosphate phosphatase from human erythrocytes. J Biol Chem. 1992 Aug 5;267(22):15978-83.
8	The vitamin B6 paradox: Supplementation with high concentrations of pyridoxine leads to decreased vitamin B6 function. Toxicol In Vitro. 2017 Oct;44:206-212. doi: 10.1016/j.tiv.2017.07.009. Epub 2017 Jul 14.
9	A cardiac-specific robotized cellular assay identified families of human ligands as inducers of PGC-1 expression and mitochondrial biogenesis. PLoS One. 2012;7(10):e46753. doi: 10.1371/journal.pone.0046753. Epub 2012 Oct 3.