HEXAMETHYLENE GLYCOL

General Information

From www.fda.gov

2D Structure
CID	12374
IUPAC Name	hexane-1,6-diol
InChI	InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChI Key	XXMIOPMDWAUFGU-UHFFFAOYSA-N
Canonical SMILES	C(CCCO)CCO
Molecular Formula	C6H14O2
Wikipedia	1,6-hexanediol

From Pubchem

Property Name	Property Value
Molecular Weight	118.176
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	31.5
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 C A C g g A I A 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 E A A A A A A G 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 = =
Topological Polar Surface Area	40.5
Monoisotopic Mass	118.099
Exact Mass	118.099
XLogP3	None
XLogP3-AA	0.3
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7014
Human Intestinal Absorption	HIA+	0.9491
Caco-2 Permeability	Caco2+	0.5205
P-glycoprotein Substrate	Non-substrate	0.7251
P-glycoprotein Inhibitor	Non-inhibitor	0.9511
P-glycoprotein Inhibitor	Non-inhibitor	0.8329
Renal Organic Cation Transporter	Non-inhibitor	0.8471
Distribution
Subcellular localization	Mitochondria	0.5544
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8525
CYP450 2D6 Substrate	Non-substrate	0.8592
CYP450 3A4 Substrate	Non-substrate	0.7924
CYP450 1A2 Inhibitor	Non-inhibitor	0.8671
CYP450 2C9 Inhibitor	Non-inhibitor	0.8980
CYP450 2D6 Inhibitor	Non-inhibitor	0.9706
CYP450 2C19 Inhibitor	Non-inhibitor	0.9491
CYP450 3A4 Inhibitor	Non-inhibitor	0.9700
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9440
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7744
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8956
AMES Toxicity	Non AMES toxic	0.9252
Carcinogens	Non-carcinogens	0.6595
Fish Toxicity	Low FHMT	0.7863
Tetrahymena Pyriformis Toxicity	Low TPT	0.8366
Honey Bee Toxicity	High HBT	0.6937
Biodegradation	Ready biodegradable	0.7234
Acute Oral Toxicity	III	0.8566
Carcinogenicity (Three-class)	Non-required	0.6204

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-0.8523	LogS
Caco-2 Permeability	1.2437	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5320	LD50, mol/kg
Fish Toxicity	3.3496	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.4112	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty alcohols
Intermediate Tree Nodes	Not available
Direct Parent	Fatty alcohols
Alternative Parents	Primary alcohols Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

From ClassyFire

General Function:: Protein c-terminus binding
Specific Function:: Ras proteins bind GDP/GTP and possess intrinsic GTPase activity.
Gene Name:: HRAS
Uniprot ID:: P01112
Molecular Weight:: 21297.97 Da

General Function:: Zinc ion binding
Specific Function:: Receptor for glucocorticoids (GC). Has a dual mode of action: as a transcription factor that binds to glucocorticoid response elements (GRE), both for nuclear and mitochondrial DNA, and as a modulator of other transcription factors. Affects inflammatory responses, cellular proliferation and differentiation in target tissues. Could act as a coactivator for STAT5-dependent transcription upon growth hormone (GH) stimulation and could reveal an essential role of hepatic GR in the control of body growth. Involved in chromatin remodeling. May play a negative role in adipogenesis through the regulation of lipolytic and antilipogenic genes expression.
Gene Name:: NR3C1
Uniprot ID:: P04150
Molecular Weight:: 85658.57 Da

General Function:: Lysozyme activity
Specific Function:: Endolysin with lysozyme activity that degrades host peptidoglycans and participates with the holin and spanin proteins in the sequential events which lead to the programmed host cell lysis releasing the mature viral particles. Once the holin has permeabilized the host cell membrane, the endolysin can reach the periplasm and break down the peptidoglycan layer.
Gene Name:: E
Uniprot ID:: P00720
Molecular Weight:: 18691.385 Da

General Function:: Four-way junction helicase activity
Specific Function:: The RuvA-RuvB complex in the presence of ATP renatures cruciform structure in supercoiled DNA with palindromic sequence, indicating that it may promote strand exchange reactions in homologous recombination. RuvAB is a helicase that mediates the Holliday junction migration by localized denaturation and reannealing.
Gene Name:: ruvB
Uniprot ID:: Q56313
Molecular Weight:: 37155.775 Da

General Function:: Receptor binding
Specific Function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides, this releases glycerophospholipids and arachidonic acid that serve as the precursors of signal molecules.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular Weight:: 16359.535 Da

From T3DB