PHENOL-FORMALDEHYDE, CROSS-LINKED, TRIETHYLENETETRAMINE ACTIVATED

Mainterm	PHENOL-FORMALDEHYDE, CROSS-LINKED, TRIETHYLENETETRAMINE ACTIVATED
Doc Type	NUL
CAS Reg.No.(or other ID)	32610-77-8
Regnum	173.25

From www.fda.gov

2D Structure
CID	61912
IUPAC Name	N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;formaldehyde;phenol
InChI	InChI=1S/C6H18N4.C6H6O.CH2O/c7-1-3-9-5-6-10-4-2-8;7-6-4-2-1-3-5-6;1-2/h9-10H,1-8H2;1-5,7H;1H2
InChI Key	NBZZTGGDZKVWPZ-UHFFFAOYSA-N
Canonical SMILES	C=O.C1=CC=C(C=C1)O.C(CNCCNCCN)N
Molecular Formula	C13H26N4O2

From Pubchem

Property Name	Property Value
Molecular Weight	270.377
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Complexity	97.9
CACTVS Substructure Key Fingerprint	A A A D c e B z s 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 A A A A A A A A A A A B A A A A H g A Q C A A A C A T B k A Y w B o L A A g C I A C B C g A A C A A A g I A A I i I A O C I g I Z i K C E R K Q c A A k 0 B G I m A e A Q 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	113.0
Monoisotopic Mass	270.206
Exact Mass	270.206
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB-	0.7904
Human Intestinal Absorption	HIA+	0.8943
Caco-2 Permeability	Caco2-	0.5495
P-glycoprotein Substrate	Substrate	0.7650
P-glycoprotein Inhibitor	Non-inhibitor	0.9709
P-glycoprotein Inhibitor	Non-inhibitor	0.9112
Renal Organic Cation Transporter	Non-inhibitor	0.6265
Distribution
Subcellular localization	Mitochondria	0.6056
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8977
CYP450 2D6 Substrate	Non-substrate	0.7111
CYP450 3A4 Substrate	Non-substrate	0.7790
CYP450 1A2 Inhibitor	Non-inhibitor	0.8512
CYP450 2C9 Inhibitor	Non-inhibitor	0.9432
CYP450 2D6 Inhibitor	Non-inhibitor	0.8417
CYP450 2C19 Inhibitor	Non-inhibitor	0.9085
CYP450 3A4 Inhibitor	Non-inhibitor	0.7674
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9714
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.5909
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6909
AMES Toxicity	AMES toxic	0.5723
Carcinogens	Non-carcinogens	0.7966
Fish Toxicity	High FHMT	0.9281
Tetrahymena Pyriformis Toxicity	High TPT	0.5529
Honey Bee Toxicity	Low HBT	0.6331
Biodegradation	Not ready biodegradable	0.8193
Acute Oral Toxicity	III	0.7418
Carcinogenicity (Three-class)	Non-required	0.6819

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7730	LogS
Caco-2 Permeability	0.7720	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1263	LD50, mol/kg
Fish Toxicity	2.0674	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4828	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	1-hydroxy-4-unsubstituted benzenoids
Intermediate Tree Nodes	Not available
Direct Parent	1-hydroxy-4-unsubstituted benzenoids
Alternative Parents	Organopnictogen compounds Organic oxides Benzene and substituted derivatives Monoalkylamines Hydrocarbon derivatives Dialkylamines 1-hydroxy-2-unsubstituted benzenoids Carbonyl compounds
Molecular Framework	Not available
Substituents	1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Secondary aliphatic amine - Secondary amine - Amine - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.