HEXAMETHYLENEDIAMINE CARBAMATE

Mainterm	HEXAMETHYLENEDIAMINE CARBAMATE
CAS Reg.No.(or other ID)	143-06-6
Regnum	177.2600

From www.fda.gov

2D Structure
CID	8913
IUPAC Name	6-aminohexylcarbamic acid
InChI	InChI=1S/C7H16N2O2/c8-5-3-1-2-4-6-9-7(10)11/h9H,1-6,8H2,(H,10,11)
InChI Key	HDIHOAXFFROQHR-UHFFFAOYSA-N
Canonical SMILES	C(CCCNC(=O)O)CCN
Molecular Formula	C7H16N2O2
Wikipedia	hexamethylenediamine carbamate

From Pubchem

Property Name	Property Value
Molecular Weight	160.217
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Complexity	107.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A A A A A A A A A A A A A A H g A Q C A A A C A D B A A Q A C A L A A g A I A A A A G A A A A A A A A A A A A I A I A A E A A A I A g A A E A A A A F g A A A A E 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 A = =
Topological Polar Surface Area	75.4
Monoisotopic Mass	160.121
Exact Mass	160.121
XLogP3	None
XLogP3-AA	-2.2
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+	0.9178
Human Intestinal Absorption	HIA+	0.9239
Caco-2 Permeability	Caco2-	0.6603
P-glycoprotein Substrate	Non-substrate	0.6688
P-glycoprotein Inhibitor	Non-inhibitor	0.9664
P-glycoprotein Inhibitor	Non-inhibitor	0.8501
Renal Organic Cation Transporter	Non-inhibitor	0.8527
Distribution
Subcellular localization	Mitochondria	0.5411
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8193
CYP450 2D6 Substrate	Non-substrate	0.7369
CYP450 3A4 Substrate	Non-substrate	0.8066
CYP450 1A2 Inhibitor	Non-inhibitor	0.9013
CYP450 2C9 Inhibitor	Non-inhibitor	0.9166
CYP450 2D6 Inhibitor	Non-inhibitor	0.9653
CYP450 2C19 Inhibitor	Non-inhibitor	0.9343
CYP450 3A4 Inhibitor	Non-inhibitor	0.9663
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9784
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9559
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9387
AMES Toxicity	Non AMES toxic	0.5119
Carcinogens	Non-carcinogens	0.8608
Fish Toxicity	High FHMT	0.5648
Tetrahymena Pyriformis Toxicity	Low TPT	0.7727
Honey Bee Toxicity	Low HBT	0.6436
Biodegradation	Not ready biodegradable	0.6814
Acute Oral Toxicity	III	0.5668
Carcinogenicity (Three-class)	Non-required	0.5522

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7647	LogS
Caco-2 Permeability	0.5611	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5695	LD50, mol/kg
Fish Toxicity	2.9643	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7378	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic carbonic acids and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Organic carbonic acids and derivatives
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Monoalkylamines Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Carbonic acid derivative - Carbamic acid derivative - Carbamic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Primary aliphatic amine - Carbonyl group - Amine - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof.