2-DIMETHYLAMINO-2-METHYL-1-PROPANOL

Mainterm	2-DIMETHYLAMINO-2-METHYL-1-PROPANOL
CAS Reg.No.(or other ID)	7005-47-2
Regnum	175.105

From www.fda.gov

2D Structure
CID	23435
IUPAC Name	2-(dimethylamino)-2-methylpropan-1-ol
InChI	InChI=1S/C6H15NO/c1-6(2,5-8)7(3)4/h8H,5H2,1-4H3
InChI Key	XRIBIDPMFSLGFS-UHFFFAOYSA-N
Canonical SMILES	CC(C)(CO)N(C)C
Molecular Formula	C6H15NO
Wikipedia	2-(dimethylamino)-2-methylpropanol

From Pubchem

Property Name	Property Value
Molecular Weight	117.192
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Complexity	68.9
CACTVS Substructure Key Fingerprint	A A A D c c B i 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 A A A A A A A A A A A A A A A A A H g A A C A A A D I i h g A Y C A A M A A g 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 C E A A A A A A A Q A A A A A 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 A A A A A = =
Topological Polar Surface Area	23.5
Monoisotopic Mass	117.115
Exact Mass	117.115
XLogP3	None
XLogP3-AA	0.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	8
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+	0.9539
Human Intestinal Absorption	HIA+	0.9805
Caco-2 Permeability	Caco2+	0.7272
P-glycoprotein Substrate	Non-substrate	0.6698
P-glycoprotein Inhibitor	Non-inhibitor	0.9397
P-glycoprotein Inhibitor	Non-inhibitor	0.9471
Renal Organic Cation Transporter	Non-inhibitor	0.8033
Distribution
Subcellular localization	Lysosome	0.7541
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7321
CYP450 2D6 Substrate	Non-substrate	0.7133
CYP450 3A4 Substrate	Non-substrate	0.5284
CYP450 1A2 Inhibitor	Non-inhibitor	0.9138
CYP450 2C9 Inhibitor	Non-inhibitor	0.9495
CYP450 2D6 Inhibitor	Non-inhibitor	0.8473
CYP450 2C19 Inhibitor	Non-inhibitor	0.9365
CYP450 3A4 Inhibitor	Non-inhibitor	0.9470
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9803
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9741
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9201
AMES Toxicity	Non AMES toxic	0.8879
Carcinogens	Carcinogens	0.5783
Fish Toxicity	Low FHMT	0.8140
Tetrahymena Pyriformis Toxicity	Low TPT	1.0000
Honey Bee Toxicity	High HBT	0.5357
Biodegradation	Not ready biodegradable	0.9141
Acute Oral Toxicity	III	0.7047
Carcinogenicity (Three-class)	Non-required	0.6729

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.3090	LogS
Caco-2 Permeability	1.3224	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3010	LD50, mol/kg
Fish Toxicity	2.2885	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.9413	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Alkanolamines
Direct Parent	1,2-aminoalcohols
Alternative Parents	Organopnictogen compounds Trialkylamines Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.