2,2,4-TRIMETHYL-1,3-PENTANEDIOL

From www.fda.gov

2D Structure
CID	8946
IUPAC Name	2,2,4-trimethylpentane-1,3-diol
InChI	InChI=1S/C8H18O2/c1-6(2)7(10)8(3,4)5-9/h6-7,9-10H,5H2,1-4H3
InChI Key	JCTXKRPTIMZBJT-UHFFFAOYSA-N
Canonical SMILES	CC(C)C(C(C)(C)CO)O
Molecular Formula	C8H18O2
Wikipedia	trimethyl-1,3-pentanediol

From Pubchem

Property Name	Property Value
Molecular Weight	146.23
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	97.4
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 G g A A C A A A D x S g g A I C A A A 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 A E A I A A A A A Q A A F A A A A A A C A A A A N 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	40.5
Monoisotopic Mass	146.131
Exact Mass	146.131
XLogP3	None
XLogP3-AA	1.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9464
Human Intestinal Absorption	HIA+	0.9866
Caco-2 Permeability	Caco2+	0.5234
P-glycoprotein Substrate	Non-substrate	0.7031
P-glycoprotein Inhibitor	Non-inhibitor	0.8818
P-glycoprotein Inhibitor	Non-inhibitor	0.5867
Renal Organic Cation Transporter	Non-inhibitor	0.9240
Distribution
Subcellular localization	Lysosome	0.4782
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8492
CYP450 2D6 Substrate	Non-substrate	0.8578
CYP450 3A4 Substrate	Non-substrate	0.5845
CYP450 1A2 Inhibitor	Non-inhibitor	0.7633
CYP450 2C9 Inhibitor	Non-inhibitor	0.8679
CYP450 2D6 Inhibitor	Non-inhibitor	0.9275
CYP450 2C19 Inhibitor	Non-inhibitor	0.7515
CYP450 3A4 Inhibitor	Non-inhibitor	0.8977
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8311
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9821
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9018
AMES Toxicity	Non AMES toxic	0.8794
Carcinogens	Carcinogens	0.5994
Fish Toxicity	Low FHMT	0.9662
Tetrahymena Pyriformis Toxicity	Low TPT	0.9678
Honey Bee Toxicity	High HBT	0.7689
Biodegradation	Ready biodegradable	0.6715
Acute Oral Toxicity	III	0.8183
Carcinogenicity (Three-class)	Non-required	0.6116

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4473	LogS
Caco-2 Permeability	0.9919	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8325	LD50, mol/kg
Fish Toxicity	4.0091	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.5539	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Alcohols and polyols
Intermediate Tree Nodes	Not available
Direct Parent	Secondary alcohols
Alternative Parents	Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Secondary alcohol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).