ONION, OIL (ALLIUM CEPA L.)

From www.fda.gov

2D Structure
CID	53472027
IUPAC Name	methyl (2R,3R)-2-amino-3-methylpentanoate;hydrochloride
InChI	InChI=1S/C7H15NO2.ClH/c1-4-5(2)6(8)7(9)10-3;/h5-6H,4,8H2,1-3H3;1H/t5-,6-;/m1./s1
InChI Key	GGTBEWGOPAFTTH-KGZKBUQUSA-N
Canonical SMILES	CCC(C)C(C(=O)OC)N.Cl
Molecular Formula	C7H16ClNO2

From Pubchem

Property Name	Property Value
Molecular Weight	181.66
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	114.0
CACTVS Substructure Key Fingerprint	A A A D c e B i 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 A A A A A A A A A A A A A A A A A H g A Q A A A A D S j B g A Y C C A B A B A 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 B A A A E E A A A A A C I A A A K 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	52.3
Monoisotopic Mass	181.087
Exact Mass	181.087
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	2
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+	0.9038
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2-	0.5250
P-glycoprotein Substrate	Non-substrate	0.8245
P-glycoprotein Inhibitor	Non-inhibitor	0.9315
P-glycoprotein Inhibitor	Non-inhibitor	0.8421
Renal Organic Cation Transporter	Non-inhibitor	0.9562
Distribution
Subcellular localization	Lysosome	0.5567
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8618
CYP450 2D6 Substrate	Non-substrate	0.8261
CYP450 3A4 Substrate	Non-substrate	0.6702
CYP450 1A2 Inhibitor	Non-inhibitor	0.7298
CYP450 2C9 Inhibitor	Non-inhibitor	0.8826
CYP450 2D6 Inhibitor	Non-inhibitor	0.8587
CYP450 2C19 Inhibitor	Non-inhibitor	0.8748
CYP450 3A4 Inhibitor	Non-inhibitor	0.8067
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8918
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9891
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9511
AMES Toxicity	Non AMES toxic	0.5643
Carcinogens	Carcinogens	0.5803
Fish Toxicity	High FHMT	0.5000
Tetrahymena Pyriformis Toxicity	Low TPT	0.6660
Honey Bee Toxicity	High HBT	0.6449
Biodegradation	Not ready biodegradable	0.8562
Acute Oral Toxicity	III	0.5881
Carcinogenicity (Three-class)	Non-required	0.5089

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.6247	LogS
Caco-2 Permeability	1.1263	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3738	LD50, mol/kg
Fish Toxicity	1.9832	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6011	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	Isoleucine and derivatives
Alternative Parents	Hydrochlorides Organic oxides Alpha amino acid esters Methyl esters Hydrocarbon derivatives Fatty acid esters Monocarboxylic acids and derivatives Carbonyl compounds Monoalkylamines
Molecular Framework	Aliphatic acyclic compounds
Substituents	Isoleucine or derivatives - Alpha-amino acid ester - Fatty acid ester - Fatty acyl - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrochloride - Primary amine - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Primary aliphatic amine - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as isoleucine and derivatives. These are compounds containing isoleucine or a derivative thereof resulting from reaction of isoleucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.