XYLYLENEDIAMINE, P-

From www.fda.gov

2D Structure
CID	68315
IUPAC Name	[4-(aminomethyl)phenyl]methanamine
InChI	InChI=1S/C8H12N2/c9-5-7-1-2-8(6-10)4-3-7/h1-4H,5-6,9-10H2
InChI Key	ISKQADXMHQSTHK-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1CN)CN
Molecular Formula	C8H12N2
Wikipedia	1,4-benzenedimethanamine

From Pubchem

Property Name	Property Value
Molecular Weight	136.198
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	73.3
CACTVS Substructure Key Fingerprint	A A A D c c B z 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 w A A A A A A A A A A A B A A A A H A A Q A A A A D A D B G A Q w A I B A A A C A A i B C A A C C A A A g A A A I i I A A B I g I I C K A k R G A I A B g g A A I i A c Q g A A O Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	52.0
Monoisotopic Mass	136.1
Exact Mass	136.1
XLogP3	None
XLogP3-AA	-0.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.8500
Human Intestinal Absorption	HIA+	0.9579
Caco-2 Permeability	Caco2+	0.7683
P-glycoprotein Substrate	Non-substrate	0.7001
P-glycoprotein Inhibitor	Non-inhibitor	0.9862
P-glycoprotein Inhibitor	Non-inhibitor	0.9454
Renal Organic Cation Transporter	Non-inhibitor	0.6713
Distribution
Subcellular localization	Lysosome	0.7862
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8971
CYP450 2D6 Substrate	Non-substrate	0.7133
CYP450 3A4 Substrate	Non-substrate	0.8881
CYP450 1A2 Inhibitor	Non-inhibitor	0.5398
CYP450 2C9 Inhibitor	Inhibitor	0.5567
CYP450 2D6 Inhibitor	Non-inhibitor	0.9317
CYP450 2C19 Inhibitor	Non-inhibitor	0.8202
CYP450 3A4 Inhibitor	Non-inhibitor	0.7883
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6023
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9007
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8833
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Carcinogens	0.5164
Fish Toxicity	Low FHMT	0.6514
Tetrahymena Pyriformis Toxicity	High TPT	0.8913
Honey Bee Toxicity	Low HBT	0.5882
Biodegradation	Not ready biodegradable	0.7866
Acute Oral Toxicity	III	0.6077
Carcinogenicity (Three-class)	Non-required	0.5962

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.8776	LogS
Caco-2 Permeability	1.5117	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3470	LD50, mol/kg
Fish Toxicity	2.2091	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0234	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 Hydrocarbon derivatives Monoalkylamines Aralkylamines Benzylamines
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylmethylamine - Benzylamine - Aralkylamine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Primary aliphatic amine - 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.