L-theanine

From www.fda.gov

2D Structure
CID	439378
IUPAC Name	(2S)-2-amino-5-(ethylamino)-5-oxopentanoic acid
InChI	InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChI Key	DATAGRPVKZEWHA-YFKPBYRVSA-N
Canonical SMILES	CCNC(=O)CCC(C(=O)O)N
Molecular Formula	C7H14N2O3
Wikipedia	Theanine

From Pubchem

Property Name	Property Value
Molecular Weight	174.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	170.0
CACTVS Substructure Key Fingerprint	A A A D c c B j M 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 A A A H g A Q C A A A C C j B g A Q C C A L A A g A I A A G Q G A A A A A A A A A A A A I G I A A A C A B I A g A A E Q A A E F g C A A A C c F w I 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	92.4
Monoisotopic Mass	174.1
Exact Mass	174.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8556
Human Intestinal Absorption	HIA+	0.8825
Caco-2 Permeability	Caco2-	0.8034
P-glycoprotein Substrate	Non-substrate	0.5055
P-glycoprotein Inhibitor	Non-inhibitor	0.9241
P-glycoprotein Inhibitor	Non-inhibitor	0.9640
Renal Organic Cation Transporter	Non-inhibitor	0.9489
Distribution
Subcellular localization	Mitochondria	0.7406
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8558
CYP450 2D6 Substrate	Non-substrate	0.8019
CYP450 3A4 Substrate	Non-substrate	0.7341
CYP450 1A2 Inhibitor	Non-inhibitor	0.9097
CYP450 2C9 Inhibitor	Non-inhibitor	0.9520
CYP450 2D6 Inhibitor	Non-inhibitor	0.9456
CYP450 2C19 Inhibitor	Non-inhibitor	0.9457
CYP450 3A4 Inhibitor	Non-inhibitor	0.8763
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9892
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9895
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9297
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.8583
Fish Toxicity	Low FHMT	0.8460
Tetrahymena Pyriformis Toxicity	Low TPT	0.6786
Honey Bee Toxicity	Low HBT	0.8271
Biodegradation	Ready biodegradable	0.8041
Acute Oral Toxicity	III	0.5746
Carcinogenicity (Three-class)	Non-required	0.6169

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1995	LogS
Caco-2 Permeability	0.0953	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6044	LD50, mol/kg
Fish Toxicity	2.8451	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7045	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	Glutamine and derivatives
Alternative Parents	Organopnictogen compounds Secondary carboxylic acid amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids L-alpha-amino acids Hydrocarbon derivatives N-acyl amines Organic oxides Fatty acids and conjugates Carbonyl compounds Monoalkylamines
Molecular Framework	Aliphatic acyclic compounds
Substituents	Glutamine or derivatives - Alpha-amino acid - L-alpha-amino acid - Fatty amide - N-acyl-amine - Fatty acid - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Amino acid - Monocarboxylic acid or derivatives - Carboxylic acid - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organic oxide - Amine - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as glutamine and derivatives. These are compounds containing glutamine or a derivative thereof resulting from reaction of glutamine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.