3-AMINO-1,2-PROPANEDIOL

From www.fda.gov

2D Structure
CID	73561
IUPAC Name	3-aminopropane-1,2-diol
InChI	InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2
InChI Key	KQIGMPWTAHJUMN-UHFFFAOYSA-N
Canonical SMILES	C(C(CO)O)N
Molecular Formula	C3H9NO2
Wikipedia	3-aminopropane-1,2-diol

From Pubchem

Property Name	Property Value
Molecular Weight	91.11
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	32.0
CACTVS Substructure Key Fingerprint	A A A D c c B C 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 B T h g A Y A 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 I A A A A A D E A A A A A A A Q A A C E 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 A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	66.5
Monoisotopic Mass	91.063
Exact Mass	91.063
XLogP3	None
XLogP3-AA	-2.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	6
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-	0.8318
Human Intestinal Absorption	HIA+	0.8722
Caco-2 Permeability	Caco2-	0.6643
P-glycoprotein Substrate	Non-substrate	0.7419
P-glycoprotein Inhibitor	Non-inhibitor	0.9067
P-glycoprotein Inhibitor	Non-inhibitor	0.8584
Renal Organic Cation Transporter	Non-inhibitor	0.9204
Distribution
Subcellular localization	Lysosome	0.8005
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9019
CYP450 2D6 Substrate	Non-substrate	0.7471
CYP450 3A4 Substrate	Non-substrate	0.8414
CYP450 1A2 Inhibitor	Non-inhibitor	0.9015
CYP450 2C9 Inhibitor	Non-inhibitor	0.9331
CYP450 2D6 Inhibitor	Non-inhibitor	0.9271
CYP450 2C19 Inhibitor	Non-inhibitor	0.9291
CYP450 3A4 Inhibitor	Non-inhibitor	0.9637
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9521
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9263
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8579
AMES Toxicity	Non AMES toxic	0.7222
Carcinogens	Non-carcinogens	0.7698
Fish Toxicity	Low FHMT	0.9754
Tetrahymena Pyriformis Toxicity	Low TPT	0.9965
Honey Bee Toxicity	Low HBT	0.5209
Biodegradation	Ready biodegradable	0.8495
Acute Oral Toxicity	IV	0.6260
Carcinogenicity (Three-class)	Non-required	0.6774

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.5480	LogS
Caco-2 Permeability	0.3415	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.1165	LD50, mol/kg
Fish Toxicity	3.4287	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.6848	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Alkanolamines
Direct Parent	1,3-aminoalcohols
Alternative Parents	Organopnictogen compounds 1,2-aminoalcohols Monoalkylamines Primary alcohols Hydrocarbon derivatives Secondary alcohols 1,2-diols
Molecular Framework	Aliphatic acyclic compounds
Substituents	1,3-aminoalcohol - Secondary alcohol - 1,2-diol - 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 1,3-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 C3 atom.