TRIBUTYL CITRATE

From www.fda.gov

2D Structure
CID	6507
IUPAC Name	tributyl 2-hydroxypropane-1,2,3-tricarboxylate
InChI	InChI=1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3
InChI Key	ZFOZVQLOBQUTQQ-UHFFFAOYSA-N
Canonical SMILES	CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O
Molecular Formula	C18H32O7
Wikipedia	tributyl citrate

From Pubchem

Property Name	Property Value
Molecular Weight	360.447
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	17
Complexity	382.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 G g A A C A A A D E S g g A I C C A A A B g A I A A C Q C A I A A A A A A A A A A A F A A A A B A B Y A A A A C Q A A F I A A D A A D L J g g 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	99.1
Monoisotopic Mass	360.215
Exact Mass	360.215
XLogP3	None
XLogP3-AA	2.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	0
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+	0.9650
Human Intestinal Absorption	HIA+	0.8219
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Substrate	0.6025
P-glycoprotein Inhibitor	Non-inhibitor	0.6925
P-glycoprotein Inhibitor	Inhibitor	0.5256
Renal Organic Cation Transporter	Non-inhibitor	0.9057
Distribution
Subcellular localization	Mitochondria	0.8588
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8602
CYP450 2D6 Substrate	Non-substrate	0.8862
CYP450 3A4 Substrate	Non-substrate	0.5248
CYP450 1A2 Inhibitor	Non-inhibitor	0.8769
CYP450 2C9 Inhibitor	Non-inhibitor	0.8468
CYP450 2D6 Inhibitor	Non-inhibitor	0.9373
CYP450 2C19 Inhibitor	Non-inhibitor	0.8234
CYP450 3A4 Inhibitor	Non-inhibitor	0.8610
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9434
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9828
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8121
AMES Toxicity	Non AMES toxic	0.7640
Carcinogens	Non-carcinogens	0.6019
Fish Toxicity	High FHMT	0.8848
Tetrahymena Pyriformis Toxicity	High TPT	0.9984
Honey Bee Toxicity	High HBT	0.7315
Biodegradation	Not ready biodegradable	0.7322
Acute Oral Toxicity	IV	0.4870
Carcinogenicity (Three-class)	Non-required	0.6384

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7729	LogS
Caco-2 Permeability	0.7152	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5996	LD50, mol/kg
Fish Toxicity	1.8770	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7031	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tricarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Carbonyl compounds Tertiary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Tertiary alcohol - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.