D,L-Serine

Chemical name	D,L-Serine
CAS number	302-84-1
Flavouring type	substances
FL No.	17.020
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	617
IUPAC Name	2-amino-3-hydroxypropanoic acid
InChI	InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
InChI Key	MTCFGRXMJLQNBG-UHFFFAOYSA-N
Canonical SMILES	C(C(C(=O)O)N)O
Molecular Formula	C3H7NO3
Wikipedia	DL-serine

From Pubchem

Property Name	Property Value
Molecular Weight	105.093
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	72.6
CACTVS Substructure Key Fingerprint	A A A D c Y B C 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 h g A Y 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 E A Q A A A A A Q A A B 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 = =
Topological Polar Surface Area	83.6
Monoisotopic Mass	105.043
Exact Mass	105.043
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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-	0.6529
Human Intestinal Absorption	HIA+	0.9407
Caco-2 Permeability	Caco2-	0.7839
P-glycoprotein Substrate	Non-substrate	0.7693
P-glycoprotein Inhibitor	Non-inhibitor	0.9862
P-glycoprotein Inhibitor	Non-inhibitor	0.9877
Renal Organic Cation Transporter	Non-inhibitor	0.9436
Distribution
Subcellular localization	Lysosome	0.6959
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8673
CYP450 2D6 Substrate	Non-substrate	0.8460
CYP450 3A4 Substrate	Non-substrate	0.8389
CYP450 1A2 Inhibitor	Non-inhibitor	0.9087
CYP450 2C9 Inhibitor	Non-inhibitor	0.9512
CYP450 2D6 Inhibitor	Non-inhibitor	0.9349
CYP450 2C19 Inhibitor	Non-inhibitor	0.9450
CYP450 3A4 Inhibitor	Non-inhibitor	0.9080
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9914
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9923
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9811
AMES Toxicity	Non AMES toxic	0.9088
Carcinogens	Non-carcinogens	0.8200
Fish Toxicity	Low FHMT	0.8678
Tetrahymena Pyriformis Toxicity	Low TPT	0.9972
Honey Bee Toxicity	Low HBT	0.5782
Biodegradation	Ready biodegradable	0.9489
Acute Oral Toxicity	III	0.5142
Carcinogenicity (Three-class)	Non-required	0.7108

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.1752	LogS
Caco-2 Permeability	-0.1022	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2700	LD50, mol/kg
Fish Toxicity	2.8128	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.0558	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	Serine and derivatives
Alternative Parents	Beta hydroxy acids and derivatives Organopnictogen compounds Amino acids Alpha amino acids Monocarboxylic acids and derivatives Carboxylic acids Monoalkylamines Primary alcohols Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Serine or derivatives - Alpha-amino acid - Beta-hydroxy acid - Hydroxy acid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as serine and derivatives. These are compounds containing serine or a derivative thereof resulting from reaction of serine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.