2,6-Naphthalenedicarboxamide,N,N'-dicyclohexyl-

Mainterm	2,6-Naphthalenedicarboxamide,N,N'-dicyclohexyl-
CAS Reg.No.(or other ID)	153250-52-3
Regnum

From www.fda.gov

2D Structure
CID	21987656
IUPAC Name	2-N,6-N-dicyclohexylnaphthalene-2,6-dicarboxamide
InChI	InChI=1S/C24H30N2O2/c27-23(25-21-7-3-1-4-8-21)19-13-11-18-16-20(14-12-17(18)15-19)24(28)26-22-9-5-2-6-10-22/h11-16,21-22H,1-10H2,(H,25,27)(H,26,28)
InChI Key	MBSRTKPGZKQXQR-UHFFFAOYSA-N
Canonical SMILES	C1CCC(CC1)NC(=O)C2=CC3=C(C=C2)C=C(C=C3)C(=O)NC4CCCCC4
Molecular Formula	C24H30N2O2
Wikipedia	N,N'-dicyclohexyl-2,6-naphthalenedicarboxamide

From Pubchem

Property Name	Property Value
Molecular Weight	378.516
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	489.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 M 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 w Y M G A A A A A A A D B U A A A H g A Q A A A A D C j B m A Q w A M L A A A C I A i F S E A C C A A A k A A A I i I E I B M g I I D K A l R G E I Q h g l g C I i Y c Y i M C O w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	58.2
Monoisotopic Mass	378.231
Exact Mass	378.231
XLogP3	None
XLogP3-AA	5.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
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+	0.9895
Human Intestinal Absorption	HIA+	0.9831
Caco-2 Permeability	Caco2+	0.5063
P-glycoprotein Substrate	Non-substrate	0.5729
P-glycoprotein Inhibitor	Non-inhibitor	0.7220
P-glycoprotein Inhibitor	Non-inhibitor	0.7395
Renal Organic Cation Transporter	Non-inhibitor	0.8005
Distribution
Subcellular localization	Mitochondria	0.5941
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7942
CYP450 2D6 Substrate	Non-substrate	0.8203
CYP450 3A4 Substrate	Non-substrate	0.6091
CYP450 1A2 Inhibitor	Non-inhibitor	0.7151
CYP450 2C9 Inhibitor	Non-inhibitor	0.9211
CYP450 2D6 Inhibitor	Non-inhibitor	0.8778
CYP450 2C19 Inhibitor	Non-inhibitor	0.6992
CYP450 3A4 Inhibitor	Non-inhibitor	0.8607
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5849
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9593
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7459
AMES Toxicity	Non AMES toxic	0.6602
Carcinogens	Non-carcinogens	0.8816
Fish Toxicity	High FHMT	0.8483
Tetrahymena Pyriformis Toxicity	High TPT	0.9228
Honey Bee Toxicity	Low HBT	0.8324
Biodegradation	Not ready biodegradable	0.5318
Acute Oral Toxicity	III	0.5868
Carcinogenicity (Three-class)	Non-required	0.6567

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0373	LogS
Caco-2 Permeability	1.3108	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6058	LD50, mol/kg
Fish Toxicity	1.7070	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1881	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Naphthalenecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Naphthalenecarboxamides
Alternative Parents	Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organooxygen compounds Organonitrogen compounds
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	2-naphthalenecarboxamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.