2,2-bis(hydroxymethyl butanoic acid

Mainterm	2,2-bis(hydroxymethyl butanoic acid
CAS Reg.No.(or other ID)	10097-02-6
Regnum

From www.fda.gov

2D Structure
CID	3301396
IUPAC Name	2,2-bis(hydroxymethyl)butanoic acid
InChI	InChI=1S/C6H12O4/c1-2-6(3-7,4-8)5(9)10/h7-8H,2-4H2,1H3,(H,9,10)
InChI Key	JVYDLYGCSIHCMR-UHFFFAOYSA-N
Canonical SMILES	CCC(CO)(CO)C(=O)O
Molecular Formula	C6H12O4
Wikipedia	2,2-bis(hydroxymethyl)butanoic acid

From Pubchem

Property Name	Property Value
Molecular Weight	148.158
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	117.0
CACTVS Substructure Key Fingerprint	A A A D c c B g O 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 G g A A C A A A D g C g g A I C C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A E B Q A A A A A Q A A F I A A A A A A A A A A J 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	77.8
Monoisotopic Mass	148.074
Exact Mass	148.074
XLogP3	None
XLogP3-AA	-0.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.7716
Human Intestinal Absorption	HIA+	0.9339
Caco-2 Permeability	Caco2-	0.6208
P-glycoprotein Substrate	Non-substrate	0.5594
P-glycoprotein Inhibitor	Non-inhibitor	0.9750
P-glycoprotein Inhibitor	Non-inhibitor	0.9697
Renal Organic Cation Transporter	Non-inhibitor	0.9309
Distribution
Subcellular localization	Mitochondria	0.6112
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8229
CYP450 2D6 Substrate	Non-substrate	0.8995
CYP450 3A4 Substrate	Non-substrate	0.7607
CYP450 1A2 Inhibitor	Non-inhibitor	0.8503
CYP450 2C9 Inhibitor	Non-inhibitor	0.8883
CYP450 2D6 Inhibitor	Non-inhibitor	0.9368
CYP450 2C19 Inhibitor	Non-inhibitor	0.9044
CYP450 3A4 Inhibitor	Non-inhibitor	0.9469
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9553
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9935
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9675
AMES Toxicity	Non AMES toxic	0.8270
Carcinogens	Non-carcinogens	0.5699
Fish Toxicity	Low FHMT	0.6184
Tetrahymena Pyriformis Toxicity	Low TPT	0.9649
Honey Bee Toxicity	High HBT	0.7174
Biodegradation	Not ready biodegradable	0.6142
Acute Oral Toxicity	III	0.5149
Carcinogenicity (Three-class)	Non-required	0.6870

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.0579	LogS
Caco-2 Permeability	0.2958	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2317	LD50, mol/kg
Fish Toxicity	3.3047	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.7472	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Hydroxy fatty acids
Alternative Parents	Beta hydroxy acids and derivatives Monocarboxylic acids and derivatives Carbonyl compounds Primary alcohols Hydrocarbon derivatives Branched fatty acids Organic oxides Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Hydroxy fatty acid - Branched fatty acid - Beta-hydroxy acid - Hydroxy acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.