Butanedioic acid, compd with 1,1',1"-nitrilotris[2-propanol]

Mainterm	Butanedioic acid, compd with 1,1',1"-nitrilotris[2-propanol]
CAS Reg.No.(or other ID)	462110-48-1
Regnum

From www.fda.gov

2D Structure
CID	72710737
IUPAC Name	1-[bis(2-hydroxypropyl)amino]propan-2-ol;butanedioic acid
InChI	InChI=1S/2C9H21NO3.C4H6O4/c21-7(11)4-10(5-8(2)12)6-9(3)13;5-3(6)1-2-4(7)8/h27-9,11-13H,4-6H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChI Key	YDJWUBFEEWAIOR-UHFFFAOYSA-N
Canonical SMILES	CC(CN(CC(C)O)CC(C)O)O.CC(CN(CC(C)O)CC(C)O)O.C(CC(=O)O)C(=O)O
Molecular Formula	C22H48N2O10
Wikipedia	triisopropanolamine succinate

From Pubchem

Property Name	Property Value
Molecular Weight	500.63
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	15
Complexity	201.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 P 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 A C A A A C B T h g A Y C C A M A A g A I A A C Q C A A A A A A A A A A A A A E I A A A C E B A A A A A E Q A A E A A C Q A A B D 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	203.0
Monoisotopic Mass	500.331
Exact Mass	500.331
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	34
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.5380
Human Intestinal Absorption	HIA-	0.6560
Caco-2 Permeability	Caco2-	0.5123
P-glycoprotein Substrate	Substrate	0.5456
P-glycoprotein Inhibitor	Non-inhibitor	0.8440
P-glycoprotein Inhibitor	Non-inhibitor	0.5907
Renal Organic Cation Transporter	Non-inhibitor	0.9118
Distribution
Subcellular localization	Mitochondria	0.7143
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8340
CYP450 2D6 Substrate	Non-substrate	0.8034
CYP450 3A4 Substrate	Non-substrate	0.5866
CYP450 1A2 Inhibitor	Non-inhibitor	0.8979
CYP450 2C9 Inhibitor	Non-inhibitor	0.9380
CYP450 2D6 Inhibitor	Non-inhibitor	0.9304
CYP450 2C19 Inhibitor	Non-inhibitor	0.9209
CYP450 3A4 Inhibitor	Non-inhibitor	0.7774
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9848
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9020
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8857
AMES Toxicity	Non AMES toxic	0.9160
Carcinogens	Non-carcinogens	0.7390
Fish Toxicity	Low FHMT	0.8884
Tetrahymena Pyriformis Toxicity	Low TPT	0.9089
Honey Bee Toxicity	Low HBT	0.6625
Biodegradation	Ready biodegradable	0.5294
Acute Oral Toxicity	III	0.7889
Carcinogenicity (Three-class)	Non-required	0.6422

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.6808	LogS
Caco-2 Permeability	0.5374	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8773	LD50, mol/kg
Fish Toxicity	2.4771	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6985	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Trialkylamines 1,2-aminoalcohols Carbonyl compounds Hydrocarbon derivatives Organic oxides Fatty acids and conjugates Carboxylic acids Secondary alcohols
Molecular Framework	Not available
Substituents	Dicarboxylic acid or derivatives - Fatty acid - 1,2-aminoalcohol - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.