D-PANTOTHENAMIDE

From www.fda.gov

2D Structure
CID	23618825
IUPAC Name	(2R)-N-(3-amino-3-oxopropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
InChI	InChI=1S/C9H18N2O4/c1-9(2,5-12)7(14)8(15)11-4-3-6(10)13/h7,12,14H,3-5H2,1-2H3,(H2,10,13)(H,11,15)/t7-/m0/s1
InChI Key	AMMYIDAXRNSZSJ-ZETCQYMHSA-N
Canonical SMILES	CC(C)(CO)C(C(=O)NCCC(=O)N)O
Molecular Formula	C9H18N2O4
Wikipedia	D-pantothenamide

From Pubchem

Property Name	Property Value
Molecular Weight	218.253
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	240.0
CACTVS Substructure Key Fingerprint	A A A D c e B z O 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 D h T h g A Y C A A L A A g A I A A E Q E A I A A A A A A A A A A I F I A A A C E B g A w A A E Q A A F F g C Q A A A i A A A J 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	113.0
Monoisotopic Mass	218.127
Exact Mass	218.127
XLogP3	None
XLogP3-AA	-1.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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-	0.5215
Human Intestinal Absorption	HIA+	0.5859
Caco-2 Permeability	Caco2-	0.7445
P-glycoprotein Substrate	Substrate	0.5929
P-glycoprotein Inhibitor	Non-inhibitor	0.8106
P-glycoprotein Inhibitor	Non-inhibitor	0.9310
Renal Organic Cation Transporter	Non-inhibitor	0.9480
Distribution
Subcellular localization	Mitochondria	0.6063
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8521
CYP450 2D6 Substrate	Non-substrate	0.7795
CYP450 3A4 Substrate	Non-substrate	0.5762
CYP450 1A2 Inhibitor	Non-inhibitor	0.9075
CYP450 2C9 Inhibitor	Non-inhibitor	0.9180
CYP450 2D6 Inhibitor	Non-inhibitor	0.9347
CYP450 2C19 Inhibitor	Non-inhibitor	0.8656
CYP450 3A4 Inhibitor	Non-inhibitor	0.8326
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9565
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9987
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9360
AMES Toxicity	Non AMES toxic	0.8595
Carcinogens	Non-carcinogens	0.8484
Fish Toxicity	Low FHMT	0.9178
Tetrahymena Pyriformis Toxicity	Low TPT	0.8492
Honey Bee Toxicity	Low HBT	0.7655
Biodegradation	Not ready biodegradable	0.6741
Acute Oral Toxicity	III	0.5600
Carcinogenicity (Three-class)	Non-required	0.7011

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8420	LogS
Caco-2 Permeability	-0.0312	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8282	LD50, mol/kg
Fish Toxicity	2.4544	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6840	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
Direct Parent	Beta amino acids and derivatives
Alternative Parents	Secondary carboxylic acid amides Primary carboxylic acid amides Primary alcohols Monosaccharides Hydrocarbon derivatives N-acyl amines Organic oxides Carbonyl compounds Secondary alcohols Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Beta amino acid or derivatives - Fatty amide - Monosaccharide - N-acyl-amine - Fatty acyl - Carboxamide group - Primary carboxylic acid amide - Secondary alcohol - Secondary carboxylic acid amide - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alcohol - Primary alcohol - Organic nitrogen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.