2,4,6-TRIS((DIMETHYLAMINO)METHYL)PHENOL

Mainterm	2,4,6-TRIS((DIMETHYLAMINO)METHYL)PHENOL
CAS Reg.No.(or other ID)	90-72-2
Regnum	175.300 177.1650

From www.fda.gov

2D Structure
CID	7026
IUPAC Name	2,4,6-tris[(dimethylamino)methyl]phenol
InChI	InChI=1S/C15H27N3O/c1-16(2)9-12-7-13(10-17(3)4)15(19)14(8-12)11-18(5)6/h7-8,19H,9-11H2,1-6H3
InChI Key	AHDSRXYHVZECER-UHFFFAOYSA-N
Canonical SMILES	CN(C)CC1=CC(=C(C(=C1)CN(C)C)O)CN(C)C
Molecular Formula	C15H27N3O
Wikipedia	2,4,6-tris((dimethylamino)methyl)phenol

From Pubchem

Property Name	Property Value
Molecular Weight	265.401
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	236.0
CACTVS Substructure Key Fingerprint	A A A D c e B z I 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 A C A A A D A T B m A Q y B o M A A g C A A i B C A A C C A A A g I A A A i A A M D I g I J i K C k R O E c A h m w B E I m A e Q 0 G I O I A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	30.0
Monoisotopic Mass	265.215
Exact Mass	265.215
XLogP3	None
XLogP3-AA	1.1
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8672
Human Intestinal Absorption	HIA+	0.9697
Caco-2 Permeability	Caco2+	0.7584
P-glycoprotein Substrate	Non-substrate	0.5727
P-glycoprotein Inhibitor	Non-inhibitor	0.8830
P-glycoprotein Inhibitor	Non-inhibitor	0.6933
Renal Organic Cation Transporter	Non-inhibitor	0.6462
Distribution
Subcellular localization	Mitochondria	0.9342
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7981
CYP450 2D6 Substrate	Substrate	0.5882
CYP450 3A4 Substrate	Non-substrate	0.5326
CYP450 1A2 Inhibitor	Non-inhibitor	0.9072
CYP450 2C9 Inhibitor	Non-inhibitor	0.9278
CYP450 2D6 Inhibitor	Non-inhibitor	0.9325
CYP450 2C19 Inhibitor	Non-inhibitor	0.9748
CYP450 3A4 Inhibitor	Non-inhibitor	0.9637
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9179
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5813
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6780
AMES Toxicity	Non AMES toxic	0.6646
Carcinogens	Non-carcinogens	0.7112
Fish Toxicity	High FHMT	0.9455
Tetrahymena Pyriformis Toxicity	Low TPT	0.8364
Honey Bee Toxicity	Low HBT	0.5094
Biodegradation	Not ready biodegradable	0.9696
Acute Oral Toxicity	III	0.8113
Carcinogenicity (Three-class)	Non-required	0.6558

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3246	LogS
Caco-2 Permeability	1.6483	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3765	LD50, mol/kg
Fish Toxicity	1.1304	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3945	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylmethylamines
Intermediate Tree Nodes	Not available
Direct Parent	Phenylmethylamines
Alternative Parents	Organopnictogen compounds Aralkylamines Trialkylamines Hydrocarbon derivatives Organooxygen compounds Phenols Benzylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylmethylamine - Benzylamine - Aralkylamine - Phenol - Tertiary aliphatic amine - Tertiary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.