PYRIDOXINE HYDROCHLORIDE

From www.fda.gov

2D Structure
CID	6019
IUPAC Name	4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
InChI	InChI=1S/C8H11NO3.ClH/c1-5-8(12)7(4-11)6(3-10)2-9-5;/h2,10-12H,3-4H2,1H3;1H
InChI Key	ZUFQODAHGAHPFQ-UHFFFAOYSA-N
Canonical SMILES	CC1=NC=C(C(=C1O)CO)CO.Cl
Molecular Formula	C8H12ClNO3
Wikipedia	pyridoxine hydrochloride

From Pubchem

Property Name	Property Value
Molecular Weight	205.638
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	142.0
CACTVS Substructure Key Fingerprint	A A A D c c B y M A A E A A A A A A A A A A A A A A A A A A A A A A A s A A A A A A A A A A A B g A A A H g A A C A A A D A z h n g Y u h p I I E g C g A x R n R A S C g C A x Y C A A 2 C A 9 T J g K N 2 L S k Z O E c A h n w B H Y 2 A f w U A M O g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	73.6
Monoisotopic Mass	205.051
Exact Mass	205.051
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7601
Human Intestinal Absorption	HIA+	0.9919
Caco-2 Permeability	Caco2-	0.8399
P-glycoprotein Substrate	Non-substrate	0.6087
P-glycoprotein Inhibitor	Non-inhibitor	0.9799
P-glycoprotein Inhibitor	Non-inhibitor	0.9044
Renal Organic Cation Transporter	Non-inhibitor	0.8195
Distribution
Subcellular localization	Mitochondria	0.6661
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6865
CYP450 2D6 Substrate	Non-substrate	0.7774
CYP450 3A4 Substrate	Non-substrate	0.6574
CYP450 1A2 Inhibitor	Non-inhibitor	0.8036
CYP450 2C9 Inhibitor	Non-inhibitor	0.8662
CYP450 2D6 Inhibitor	Non-inhibitor	0.8912
CYP450 2C19 Inhibitor	Non-inhibitor	0.8429
CYP450 3A4 Inhibitor	Non-inhibitor	0.8086
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6408
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8377
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8700
AMES Toxicity	Non AMES toxic	0.8504
Carcinogens	Non-carcinogens	0.9038
Fish Toxicity	Low FHMT	0.8229
Tetrahymena Pyriformis Toxicity	Low TPT	0.5972
Honey Bee Toxicity	Low HBT	0.6340
Biodegradation	Not ready biodegradable	0.8296
Acute Oral Toxicity	III	0.7571
Carcinogenicity (Three-class)	Non-required	0.6315

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7193	LogS
Caco-2 Permeability	1.0288	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9041	LD50, mol/kg
Fish Toxicity	1.9529	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1187	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Pyridoxines
Intermediate Tree Nodes	Not available
Direct Parent	Pyridoxines
Alternative Parents	Organopnictogen compounds Hydrochlorides Organonitrogen compounds Primary alcohols Hydrocarbon derivatives Aromatic alcohols Azacyclic compounds Methylpyridines Hydroxypyridines Heteroaromatic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridoxine - Hydroxypyridine - Methylpyridine - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Hydrochloride - Aromatic alcohol - Organic nitrogen compound - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridoxines. These are pyridoxal derivatives in which the carbaldehyde group at position 2 of the pyridoxal moiety is replaced by a hydroxymethyl group.