ALPHA-BUTYL-OMEGA-HYDROXYPOLY(OXYPROPYLENE)

Mainterm	ALPHA-BUTYL-OMEGA-HYDROXYPOLY(OXYPROPYLENE)
CAS Reg.No.(or other ID)	9003-13-8
Regnum	178.3910 176.180 176.210 178.3570

From www.fda.gov

2D Structure
CID	24752
IUPAC Name	1-(1-butoxypropan-2-yloxy)propan-2-ol
InChI	InChI=1S/C10H22O3/c1-4-5-6-12-8-10(3)13-7-9(2)11/h9-11H,4-8H2,1-3H3
InChI Key	CUVLMZNMSPJDON-UHFFFAOYSA-N
Canonical SMILES	CCCCOCC(C)OCC(C)O
Molecular Formula	C10H22O3
Wikipedia	1-(2-butoxy-1-methylethoxy)propan-2-ol

From Pubchem

Property Name	Property Value
Molecular Weight	190.283
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	8
Complexity	106.0
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 C B S g g A I C A A A A B 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 C A A A E A A A D 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	38.7
Monoisotopic Mass	190.157
Exact Mass	190.157
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9382
Human Intestinal Absorption	HIA+	0.9938
Caco-2 Permeability	Caco2+	0.6706
P-glycoprotein Substrate	Substrate	0.5620
P-glycoprotein Inhibitor	Non-inhibitor	0.5769
P-glycoprotein Inhibitor	Non-inhibitor	0.5331
Renal Organic Cation Transporter	Non-inhibitor	0.8808
Distribution
Subcellular localization	Mitochondria	0.5793
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8715
CYP450 2D6 Substrate	Non-substrate	0.8127
CYP450 3A4 Substrate	Non-substrate	0.5929
CYP450 1A2 Inhibitor	Non-inhibitor	0.8909
CYP450 2C9 Inhibitor	Non-inhibitor	0.9276
CYP450 2D6 Inhibitor	Non-inhibitor	0.9322
CYP450 2C19 Inhibitor	Non-inhibitor	0.8756
CYP450 3A4 Inhibitor	Non-inhibitor	0.8753
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9573
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8693
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5806
AMES Toxicity	Non AMES toxic	0.8646
Carcinogens	Carcinogens	0.5370
Fish Toxicity	Low FHMT	0.6632
Tetrahymena Pyriformis Toxicity	High TPT	0.8671
Honey Bee Toxicity	High HBT	0.7168
Biodegradation	Ready biodegradable	0.6162
Acute Oral Toxicity	III	0.8715
Carcinogenicity (Three-class)	Non-required	0.7389

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7464	LogS
Caco-2 Permeability	1.0366	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0777	LD50, mol/kg
Fish Toxicity	2.4024	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4082	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	Hydrocarbon derivatives Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Secondary alcohol - Ether - Dialkyl ether - Hydrocarbon derivative - 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).