POLY(P-TERT-BUTYLPHENOL-CO-FORMALDEHYDE

Mainterm	POLY(P-TERT-BUTYLPHENOL-CO-FORMALDEHYDE
CAS Reg.No.(or other ID)	25085-50-1
Regnum	175.300 177.2410

From www.fda.gov

2D Structure
CID	104912
IUPAC Name	4-tert-butylphenol;formaldehyde
InChI	InChI=1S/C10H14O.CH2O/c1-10(2,3)8-4-6-9(11)7-5-8;1-2/h4-7,11H,1-3H3;1H2
InChI Key	LZDOYVMSNJBLIM-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC=C(C=C1)O.C=O
Molecular Formula	C11H16O2

From Pubchem

Property Name	Property Value
Molecular Weight	180.247
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	117.0
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 w A A A A A A A A A A A B A A A A G g A A C A A A D g S A m A I y B o A A A g C I A i B C g A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w N A P o A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	37.3
Monoisotopic Mass	180.115
Exact Mass	180.115
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8420
Human Intestinal Absorption	HIA+	0.9950
Caco-2 Permeability	Caco2+	0.8675
P-glycoprotein Substrate	Non-substrate	0.6536
P-glycoprotein Inhibitor	Non-inhibitor	0.8744
P-glycoprotein Inhibitor	Non-inhibitor	0.9583
Renal Organic Cation Transporter	Non-inhibitor	0.9065
Distribution
Subcellular localization	Mitochondria	0.8671
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7882
CYP450 2D6 Substrate	Non-substrate	0.7835
CYP450 3A4 Substrate	Substrate	0.5295
CYP450 1A2 Inhibitor	Non-inhibitor	0.5888
CYP450 2C9 Inhibitor	Non-inhibitor	0.9240
CYP450 2D6 Inhibitor	Non-inhibitor	0.9196
CYP450 2C19 Inhibitor	Non-inhibitor	0.9433
CYP450 3A4 Inhibitor	Non-inhibitor	0.6127
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9343
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9708
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9584
AMES Toxicity	Non AMES toxic	0.9491
Carcinogens	Non-carcinogens	0.6237
Fish Toxicity	High FHMT	0.9213
Tetrahymena Pyriformis Toxicity	High TPT	0.9560
Honey Bee Toxicity	High HBT	0.8438
Biodegradation	Not ready biodegradable	0.8832
Acute Oral Toxicity	III	0.8873
Carcinogenicity (Three-class)	Non-required	0.7301

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5713	LogS
Caco-2 Permeability	1.8472	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9288	LD50, mol/kg
Fish Toxicity	0.7779	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.1316	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Not available
Substituents	Phenylpropane - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.