2,2,4-TRIMETHYL-1,6-HEXANEDIAMINE

From www.fda.gov

2D Structure
CID	92950
IUPAC Name	2,2,4-trimethylhexane-1,6-diamine
InChI	InChI=1S/C9H22N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4-7,10-11H2,1-3H3
InChI Key	JCUZDQXWVYNXHD-UHFFFAOYSA-N
Canonical SMILES	CC(CCN)CC(C)(C)CN
Molecular Formula	C9H22N2
Wikipedia	2,2,4-trimethyl-1,6-hexanediamine

From Pubchem

Property Name	Property Value
Molecular Weight	158.289
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	99.7
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A A A A A A A A A A A A A A H A A Q A A A A D w D B A A Q C A A B A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A I A g A A A A A A A E A A A A A E Q A A A P 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	52.0
Monoisotopic Mass	158.178
Exact Mass	158.178
XLogP3	None
XLogP3-AA	1.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9024
Human Intestinal Absorption	HIA+	0.9411
Caco-2 Permeability	Caco2+	0.6410
P-glycoprotein Substrate	Substrate	0.6849
P-glycoprotein Inhibitor	Non-inhibitor	0.8673
P-glycoprotein Inhibitor	Non-inhibitor	0.5726
Renal Organic Cation Transporter	Non-inhibitor	0.7005
Distribution
Subcellular localization	Lysosome	0.9282
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8822
CYP450 2D6 Substrate	Non-substrate	0.5873
CYP450 3A4 Substrate	Non-substrate	0.6630
CYP450 1A2 Inhibitor	Non-inhibitor	0.8878
CYP450 2C9 Inhibitor	Non-inhibitor	0.8913
CYP450 2D6 Inhibitor	Non-inhibitor	0.8296
CYP450 2C19 Inhibitor	Non-inhibitor	0.8704
CYP450 3A4 Inhibitor	Non-inhibitor	0.8924
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9468
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9503
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6735
AMES Toxicity	Non AMES toxic	0.9406
Carcinogens	Carcinogens	0.5287
Fish Toxicity	High FHMT	0.7624
Tetrahymena Pyriformis Toxicity	High TPT	0.9752
Honey Bee Toxicity	Low HBT	0.5701
Biodegradation	Not ready biodegradable	0.9321
Acute Oral Toxicity	III	0.8385
Carcinogenicity (Three-class)	Non-required	0.6445

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2425	LogS
Caco-2 Permeability	0.9125	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3678	LD50, mol/kg
Fish Toxicity	1.4714	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2838	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Primary amines
Direct Parent	Monoalkylamines
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.