ALPHA-(DIONYLPHENYL)-OMEGA-HYDROXYPOLY(OXY-1,2-ETHANEDIYL)

Mainterm	ALPHA-(DIONYLPHENYL)-OMEGA-HYDROXYPOLY(OXY-1,2-ETHANEDIYL)
CAS Reg.No.(or other ID)	9014-93-1
Regnum

From www.fda.gov

2D Structure
CID	5214209
IUPAC Name	4-methoxypyridine-2-carboxamide
InChI	InChI=1S/C7H8N2O2/c1-11-5-2-3-9-6(4-5)7(8)10/h2-4H,1H3,(H2,8,10)
InChI Key	DYHMIVKBJSIOCH-UHFFFAOYSA-N
Canonical SMILES	COC1=CC(=NC=C1)C(=O)N
Molecular Formula	C7H8N2O2

From Pubchem

Property Name	Property Value
Molecular Weight	152.153
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	149.0
CACTVS Substructure Key Fingerprint	A A A D c c B j 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 s A A A A A A A A A A A B g A A A H g A Q A A A A C A z B l g Y + h p J I F A C o A T V 3 V A C C i C A 3 I i A I 2 C G + b N g M Z n L E t b u U M S h m g B j I 6 Y c 6 C 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	65.2
Monoisotopic Mass	152.059
Exact Mass	152.059
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9746
Human Intestinal Absorption	HIA+	0.9934
Caco-2 Permeability	Caco2+	0.6596
P-glycoprotein Substrate	Non-substrate	0.7156
P-glycoprotein Inhibitor	Non-inhibitor	0.9536
P-glycoprotein Inhibitor	Non-inhibitor	0.9880
Renal Organic Cation Transporter	Non-inhibitor	0.8684
Distribution
Subcellular localization	Mitochondria	0.7359
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8474
CYP450 2D6 Substrate	Non-substrate	0.6580
CYP450 3A4 Substrate	Non-substrate	0.6173
CYP450 1A2 Inhibitor	Inhibitor	0.5412
CYP450 2C9 Inhibitor	Non-inhibitor	0.9349
CYP450 2D6 Inhibitor	Non-inhibitor	0.9719
CYP450 2C19 Inhibitor	Non-inhibitor	0.8876
CYP450 3A4 Inhibitor	Non-inhibitor	0.9406
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9330
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9798
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9442
AMES Toxicity	Non AMES toxic	0.7305
Carcinogens	Non-carcinogens	0.9539
Fish Toxicity	Low FHMT	0.9726
Tetrahymena Pyriformis Toxicity	Low TPT	0.7976
Honey Bee Toxicity	Low HBT	0.6426
Biodegradation	Not ready biodegradable	0.8527
Acute Oral Toxicity	III	0.7575
Carcinogenicity (Three-class)	Non-required	0.5384

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2006	LogS
Caco-2 Permeability	1.3636	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1025	LD50, mol/kg
Fish Toxicity	2.7514	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5488	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Pyridines and derivatives
Subclass	Pyridinecarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyridinecarboxamides
Alternative Parents	Alkyl aryl ethers Primary carboxylic acid amides Organonitrogen compounds Hydrocarbon derivatives Organic oxides Heteroaromatic compounds 2-heteroaryl carboxamides Azacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Pyridinecarboxamide - 2-heteroaryl carboxamide - Alkyl aryl ether - Heteroaromatic compound - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Ether - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.