EPOXY RESINS

From www.fda.gov

2D Structure
CID	3559
IUPAC Name	4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
InChI	InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
InChI Key	LNEPOXFFQSENCJ-UHFFFAOYSA-N
Canonical SMILES	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F
Molecular Formula	C21H23ClFNO2
Wikipedia	haloperidol

From Pubchem

Property Name	Property Value
Molecular Weight	375.868
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	451.0
CACTVS Substructure Key Fingerprint	A A A D c e B 6 M Q A E A A A A A A A A A A A A A A A A A A A A A A A 8 Y I A A A A A A A A A B Q A A A H w I A C A A A D E b B m C w w A I M A A g C I A q B S A A A C A A A k B Q A I i A E I C s g I J j K B l x C E c Q A m w A G I m Y e c y O C O h A A A A A A A A A A I 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	375.14
Exact Mass	375.14
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9465
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6023
P-glycoprotein Substrate	Substrate	0.6673
P-glycoprotein Inhibitor	Inhibitor	0.8563
P-glycoprotein Inhibitor	Inhibitor	0.8137
Renal Organic Cation Transporter	Inhibitor	0.6058
Distribution
Subcellular localization	Mitochondria	0.9339
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8355
CYP450 2D6 Substrate	Substrate	0.8919
CYP450 3A4 Substrate	Substrate	0.5796
CYP450 1A2 Inhibitor	Non-inhibitor	0.9045
CYP450 2C9 Inhibitor	Non-inhibitor	0.9207
CYP450 2D6 Inhibitor	Inhibitor	0.9197
CYP450 2C19 Inhibitor	Non-inhibitor	0.9248
CYP450 3A4 Inhibitor	Inhibitor	0.6899
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7933
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5000
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.7474
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.8769
Fish Toxicity	High FHMT	0.8118
Tetrahymena Pyriformis Toxicity	High TPT	0.9821
Honey Bee Toxicity	Low HBT	0.7759
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	II	0.7338
Carcinogenicity (Three-class)	Non-required	0.5065

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3671	LogS
Caco-2 Permeability	1.1613	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	3.4367	LD50, mol/kg
Fish Toxicity	1.5595	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4841	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Organopnictogen compounds Aryl fluorides Organofluorides Phenylbutylamines Fluorobenzenes Organochlorides Trialkylamines Phenylpiperidines Aryl chlorides Benzoyl derivatives Tertiary alcohols Azacyclic compounds Aralkylamines Butyrophenones Aryl alkyl ketones Chlorobenzenes Hydrocarbon derivatives Organic oxides Gamma-amino ketones
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Alkyl-phenylketone - Phenylpiperidine - Butyrophenone - Phenylbutylamine - Benzoyl - Aryl alkyl ketone - Aralkylamine - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Gamma-aminoketone - Benzenoid - Piperidine - Tertiary alcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Organoheterocyclic compound - Organofluoride - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Alcohol - Organonitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.