N-ACETYL-L-METHIONINE

General Information

Mainterm	N-ACETYL-L-METHIONINE
Doc Type	ASP
CAS Reg.No.(or other ID)	65-82-7
Regnum	172.372

From www.fda.gov

Computed Descriptors

Download SDF

2D Structure
CID	448580
IUPAC Name	(2S)-2-acetamido-4-methylsulfanylbutanoic acid
InChI	InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m0/s1
InChI Key	XUYPXLNMDZIRQH-LURJTMIESA-N
Canonical SMILES	CC(=O)NC(CCSC)C(=O)O
Molecular Formula	C7H13NO3S
Wikipedia	N-acetylmethionine

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	191.245
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	172.0
CACTVS Substructure Key Fingerprint	A A A D c c B i M A B 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 Q Q C A A A C C j F w A S C C A L A A g g I A A G Q G A A A A A A A A B A A A I G I A A A C A B A g A C A E Q A A E F g C Q 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 = =
Topological Polar Surface Area	91.7
Monoisotopic Mass	191.062
Exact Mass	191.062
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

From Pubchem

ADMET Predicted Profile --- Classification

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9620
Human Intestinal Absorption	HIA+	0.9079
Caco-2 Permeability	Caco2-	0.6724
P-glycoprotein Substrate	Non-substrate	0.5397
P-glycoprotein Inhibitor	Non-inhibitor	0.9300
P-glycoprotein Inhibitor	Non-inhibitor	0.9630
Renal Organic Cation Transporter	Non-inhibitor	0.9411
Distribution
Subcellular localization	Mitochondria	0.6652
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7849
CYP450 2D6 Substrate	Non-substrate	0.7976
CYP450 3A4 Substrate	Non-substrate	0.5608
CYP450 1A2 Inhibitor	Non-inhibitor	0.8618
CYP450 2C9 Inhibitor	Non-inhibitor	0.8988
CYP450 2D6 Inhibitor	Non-inhibitor	0.9613
CYP450 2C19 Inhibitor	Non-inhibitor	0.9375
CYP450 3A4 Inhibitor	Non-inhibitor	0.9837
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9920
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9928
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9625
AMES Toxicity	Non AMES toxic	0.7591
Carcinogens	Non-carcinogens	0.9472
Fish Toxicity	Low FHMT	0.6044
Tetrahymena Pyriformis Toxicity	Low TPT	0.9105
Honey Bee Toxicity	Low HBT	0.7219
Biodegradation	Ready biodegradable	0.6811
Acute Oral Toxicity	III	0.6432
Carcinogenicity (Three-class)	Non-required	0.7003

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.5715	LogS
Caco-2 Permeability	0.5451	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5530	LD50, mol/kg
Fish Toxicity	2.3651	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6671	pIGC50, ug/L

From admetSAR

Taxonomic Classification

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	Methionine and derivatives
Alternative Parents	Organopnictogen compounds Secondary carboxylic acid amides Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Dialkylthioethers Organic oxides Thia fatty acids Acetamides Sulfenyl compounds Carboxylic acids N-acyl-L-alpha-amino acids Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Methionine or derivatives - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - N-acyl-l-alpha-amino acid - Thia fatty acid - Fatty acid - Fatty acyl - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Dialkylthioether - Sulfenyl compound - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Hydrocarbon derivative - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

From ClassyFire

Targets

Target Details

N-acylamino acid racemase

Gene Name:: Aaar
Uniprot ID:: Q44244
Molecular Weight:: 39406.005 Da

Target Details

Rhodopsin

General Function:: Photoreceptor activity
Specific Function:: Photoreceptor required for image-forming vision at low light intensity. Required for photoreceptor cell viability after birth. Light-induced isomerization of 11-cis to all-trans retinal triggers a conformational change leading to G-protein activation and release of all-trans retinal.
Gene Name:: RHO
Uniprot ID:: P08100
Molecular Weight:: 38892.335 Da

From T3DB