ALPHA-BUTYL-OMEGA-HYDROXYPOLY(OXYETHYLENE) POLY(OXYPROPYLENE)

Mainterm	ALPHA-BUTYL-OMEGA-HYDROXYPOLY(OXYETHYLENE) POLY(OXYPROPYLENE)
Doc Type	NIL
CAS Reg.No.(or other ID)	9038-95-3
Regnum	175.105 178.3910 178.3570 177.1632 173.310 173.340

From www.fda.gov

2D Structure
CID	16212863
IUPAC Name	butan-1-ol;ethane-1,2-diol;propane-1,2-diol
InChI	InChI=1S/C4H10O.C3H8O2.C2H6O2/c1-2-3-4-5;1-3(5)2-4;3-1-2-4/h5H,2-4H2,1H3;3-5H,2H2,1H3;3-4H,1-2H2
InChI Key	QMNOIORHZMRPLS-UHFFFAOYSA-N
Canonical SMILES	CCCCO.CC(CO)O.C(CO)O
Molecular Formula	C9H24O5

From Pubchem

Property Name	Property Value
Molecular Weight	212.286
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Complexity	40.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 C B 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 B E A A A A A A A Q A A E A 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	101.0
Monoisotopic Mass	212.162
Exact Mass	212.162
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.5276
Human Intestinal Absorption	HIA+	0.9656
Caco-2 Permeability	Caco2-	0.5525
P-glycoprotein Substrate	Substrate	0.5232
P-glycoprotein Inhibitor	Non-inhibitor	0.9261
P-glycoprotein Inhibitor	Non-inhibitor	0.9611
Renal Organic Cation Transporter	Non-inhibitor	0.9345
Distribution
Subcellular localization	Mitochondria	0.5907
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8815
CYP450 2D6 Substrate	Non-substrate	0.8229
CYP450 3A4 Substrate	Non-substrate	0.6801
CYP450 1A2 Inhibitor	Non-inhibitor	0.7701
CYP450 2C9 Inhibitor	Non-inhibitor	0.8916
CYP450 2D6 Inhibitor	Non-inhibitor	0.9315
CYP450 2C19 Inhibitor	Non-inhibitor	0.8956
CYP450 3A4 Inhibitor	Non-inhibitor	0.9001
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9611
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9651
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8487
AMES Toxicity	Non AMES toxic	0.8375
Carcinogens	Non-carcinogens	0.7005
Fish Toxicity	Low FHMT	0.7220
Tetrahymena Pyriformis Toxicity	Low TPT	0.9523
Honey Bee Toxicity	High HBT	0.6439
Biodegradation	Ready biodegradable	0.9280
Acute Oral Toxicity	III	0.5498
Carcinogenicity (Three-class)	Non-required	0.7772

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.0436	LogS
Caco-2 Permeability	0.3853	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.0783	LD50, mol/kg
Fish Toxicity	3.5680	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.5766	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	Not available
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).