2-AMINO-2-METHYL-1-PROPANOL

From www.fda.gov

2D Structure
CID	11807
IUPAC Name	2-amino-2-methylpropan-1-ol
InChI	InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3
InChI Key	CBTVGIZVANVGBH-UHFFFAOYSA-N
Canonical SMILES	CC(C)(CO)N
Molecular Formula	C4H11NO
Wikipedia	aminomethylpropanol

From Pubchem

Property Name	Property Value
Molecular Weight	89.138
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	42.8
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 Q C A A A D I i h g A I C A A B A A g 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 C E A A A A A A A Q A A A E 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 = =
Topological Polar Surface Area	46.2
Monoisotopic Mass	89.084
Exact Mass	89.084
XLogP3	None
XLogP3-AA	-0.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	6
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+	0.7083
Human Intestinal Absorption	HIA+	0.9784
Caco-2 Permeability	Caco2-	0.6227
P-glycoprotein Substrate	Non-substrate	0.6177
P-glycoprotein Inhibitor	Non-inhibitor	0.9679
P-glycoprotein Inhibitor	Non-inhibitor	0.9836
Renal Organic Cation Transporter	Non-inhibitor	0.9311
Distribution
Subcellular localization	Lysosome	0.9397
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8399
CYP450 2D6 Substrate	Non-substrate	0.6925
CYP450 3A4 Substrate	Non-substrate	0.7147
CYP450 1A2 Inhibitor	Non-inhibitor	0.8113
CYP450 2C9 Inhibitor	Non-inhibitor	0.9371
CYP450 2D6 Inhibitor	Non-inhibitor	0.8596
CYP450 2C19 Inhibitor	Non-inhibitor	0.9268
CYP450 3A4 Inhibitor	Non-inhibitor	0.8994
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9575
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9911
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9386
AMES Toxicity	Non AMES toxic	0.8567
Carcinogens	Non-carcinogens	0.5900
Fish Toxicity	Low FHMT	0.7198
Tetrahymena Pyriformis Toxicity	Low TPT	0.9971
Honey Bee Toxicity	Low HBT	0.5522
Biodegradation	Not ready biodegradable	0.8064
Acute Oral Toxicity	III	0.7723
Carcinogenicity (Three-class)	Non-required	0.6602

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.4455	LogS
Caco-2 Permeability	0.4307	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5196	LD50, mol/kg
Fish Toxicity	3.3055	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.8048	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 Monoalkylamines Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Primary aliphatic amine - 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.