DIDODECYL-1,4-DIHYDRO-2,6-DIMETHYL-3,5-PYRIDINEDICARBOXYLAATE

Mainterm	DIDODECYL-1,4-DIHYDRO-2,6-DIMETHYL-3,5-PYRIDINEDICARBOXYLAATE
CAS Reg.No.(or other ID)	36265-41-5
Regnum	178.2010

From www.fda.gov

2D Structure
CID	118933
IUPAC Name	didodecyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
InChI	InChI=1S/C33H59NO4/c1-5-7-9-11-13-15-17-19-21-23-25-37-32(35)30-27-31(29(4)34-28(30)3)33(36)38-26-24-22-20-18-16-14-12-10-8-6-2/h34H,5-27H2,1-4H3
InChI Key	VEUDMQNHACTHAL-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1)C(=O)OCCCCCCCCCCCC)C)C
Molecular Formula	C33H59NO4

From Pubchem

Property Name	Property Value
Molecular Weight	533.838
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	26
Complexity	652.0
CACTVS Substructure Key Fingerprint	A A A D c f B + 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 g 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 A i h g A I C C A L A B A C I A g T Q S A A A A A A g A A A A C A E A A E g A B B I A I A A C E A A E k A C I I U O I 5 q g 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	64.6
Monoisotopic Mass	533.444
Exact Mass	533.444
XLogP3	None
XLogP3-AA	12.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	38
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+	0.5284
Human Intestinal Absorption	HIA+	0.9605
Caco-2 Permeability	Caco2+	0.5412
P-glycoprotein Substrate	Substrate	0.6020
P-glycoprotein Inhibitor	Inhibitor	0.7380
P-glycoprotein Inhibitor	Non-inhibitor	0.9093
Renal Organic Cation Transporter	Non-inhibitor	0.8236
Distribution
Subcellular localization	Mitochondria	0.8051
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9062
CYP450 2D6 Substrate	Non-substrate	0.8481
CYP450 3A4 Substrate	Substrate	0.5550
CYP450 1A2 Inhibitor	Non-inhibitor	0.5647
CYP450 2C9 Inhibitor	Non-inhibitor	0.5546
CYP450 2D6 Inhibitor	Non-inhibitor	0.8304
CYP450 2C19 Inhibitor	Non-inhibitor	0.5055
CYP450 3A4 Inhibitor	Inhibitor	0.5075
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5431
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7526
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9103
AMES Toxicity	Non AMES toxic	0.8114
Carcinogens	Non-carcinogens	0.9270
Fish Toxicity	High FHMT	0.9574
Tetrahymena Pyriformis Toxicity	High TPT	0.9994
Honey Bee Toxicity	High HBT	0.5551
Biodegradation	Ready biodegradable	0.5738
Acute Oral Toxicity	III	0.6057
Carcinogenicity (Three-class)	Non-required	0.5868

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5685	LogS
Caco-2 Permeability	0.9666	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7330	LD50, mol/kg
Fish Toxicity	0.7529	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8030	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Hydropyridines
Intermediate Tree Nodes	Dihydropyridines
Direct Parent	Dihydropyridinecarboxylic acids and derivatives
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Enamines Dialkylamines Organic oxides Amino acids and derivatives Enoate esters Dicarboxylic acids and derivatives Vinylogous amides Carbonyl compounds Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Dihydropyridinecarboxylic acid derivative - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Enamine - Secondary amine - Azacycle - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as dihydropyridinecarboxylic acids and derivatives. These are compounds containing a dihydropyridine moiety bearing a carboxylic acid group.