GLUTAMIC ACID HYDROCHLORIDE

Mainterm	GLUTAMIC ACID HYDROCHLORIDE
Doc Type	ASP
CAS Reg.No.(or other ID)	138-15-8
Regnum	172.320 182.1047

From www.fda.gov

2D Structure
CID	2723891
IUPAC Name	(2S)-2-aminopentanedioic acid;hydrochloride
InChI	InChI=1S/C5H9NO4.ClH/c6-3(5(9)10)1-2-4(7)8;/h3H,1-2,6H2,(H,7,8)(H,9,10);1H/t3-;/m0./s1
InChI Key	RPAJSBKBKSSMLJ-DFWYDOINSA-N
Canonical SMILES	C(CC(=O)O)C(C(=O)O)N.Cl
Molecular Formula	C5H10ClNO4
Wikipedia	glutamic acid hydrochloride

From Pubchem

Property Name	Property Value
Molecular Weight	183.588
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Complexity	145.0
CACTVS Substructure Key Fingerprint	A A A D c c B i O 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 A A A A A A A A A A A A A A A A A H g A Q C A A A C C j B g A Q A C A B A A g A I A A C Q C A A A A A A A A A A A A I G A A A A C A B I A g A A A Q A A E E A A A A A C s J 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 A A A = =
Topological Polar Surface Area	101.0
Monoisotopic Mass	183.03
Exact Mass	183.03
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	1
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+	0.7777
Human Intestinal Absorption	HIA+	0.6805
Caco-2 Permeability	Caco2-	0.7998
P-glycoprotein Substrate	Non-substrate	0.7456
P-glycoprotein Inhibitor	Non-inhibitor	0.9804
P-glycoprotein Inhibitor	Non-inhibitor	0.9912
Renal Organic Cation Transporter	Non-inhibitor	0.9464
Distribution
Subcellular localization	Mitochondria	0.4494
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8164
CYP450 2D6 Substrate	Non-substrate	0.8547
CYP450 3A4 Substrate	Non-substrate	0.7057
CYP450 1A2 Inhibitor	Non-inhibitor	0.8575
CYP450 2C9 Inhibitor	Non-inhibitor	0.9515
CYP450 2D6 Inhibitor	Non-inhibitor	0.9048
CYP450 2C19 Inhibitor	Non-inhibitor	0.9288
CYP450 3A4 Inhibitor	Non-inhibitor	0.7984
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9948
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9746
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9757
AMES Toxicity	Non AMES toxic	0.6600
Carcinogens	Non-carcinogens	0.8708
Fish Toxicity	Low FHMT	0.5102
Tetrahymena Pyriformis Toxicity	Low TPT	0.9525
Honey Bee Toxicity	Low HBT	0.6941
Biodegradation	Ready biodegradable	0.6923
Acute Oral Toxicity	III	0.5084
Carcinogenicity (Three-class)	Non-required	0.6510

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.9746	LogS
Caco-2 Permeability	-0.3220	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6067	LD50, mol/kg
Fish Toxicity	1.9660	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4975	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Glutamic acid and derivatives
Alternative Parents	Organopnictogen compounds Amino acids Carboxylic acids Monoalkylamines L-alpha-amino acids Hydrocarbon derivatives Amino fatty acids Organic oxides Dicarboxylic acids and derivatives Hydrochlorides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Glutamic acid or derivatives - Alpha-amino acid - L-alpha-amino acid - Amino fatty acid - Dicarboxylic acid or derivatives - Fatty acid - Fatty acyl - Amino acid - Carboxylic acid - Hydrochloride - Organic oxide - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.