EPICHLOROHYDRIN-4,4'ISOPROPYLIDENEDIPHENOL RESIN

Mainterm	EPICHLOROHYDRIN-4,4'ISOPROPYLIDENEDIPHENOL RESIN
CAS Reg.No.(or other ID)	25068-38-6
Regnum	175.105 175.300 175.380 177.1650 177.2280

From www.fda.gov

2D Structure
CID	62790
IUPAC Name	2-(chloromethyl)oxirane;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
InChI	InChI=1S/C15H16O2.C3H5ClO/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;4-1-3-2-5-3/h3-10,16-17H,1-2H3;3H,1-2H2
InChI Key	KUBDPQJOLOUJRM-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O.C1C(O1)CCl
Molecular Formula	C18H21ClO3

From Pubchem

Property Name	Property Value
Molecular Weight	320.813
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	247.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 M A A E A A A A A A A A A A A A E g A A A A A A A A A w Y A A A A A A A A A A B Q A A A G g I A C A A A D h e g m E I y B o A A B g C A A i B C A A A C A A A g I A A I i A A G C 4 g I J i K C E R K A c A A k w B E I m A e A w P 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	53.0
Monoisotopic Mass	320.118
Exact Mass	320.118
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.6467
Human Intestinal Absorption	HIA+	0.9933
Caco-2 Permeability	Caco2+	0.6266
P-glycoprotein Substrate	Substrate	0.6394
P-glycoprotein Inhibitor	Non-inhibitor	0.8748
P-glycoprotein Inhibitor	Non-inhibitor	0.8965
Renal Organic Cation Transporter	Non-inhibitor	0.8188
Distribution
Subcellular localization	Mitochondria	0.8877
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6969
CYP450 2D6 Substrate	Non-substrate	0.8473
CYP450 3A4 Substrate	Substrate	0.5449
CYP450 1A2 Inhibitor	Non-inhibitor	0.6471
CYP450 2C9 Inhibitor	Non-inhibitor	0.6677
CYP450 2D6 Inhibitor	Non-inhibitor	0.8988
CYP450 2C19 Inhibitor	Non-inhibitor	0.5381
CYP450 3A4 Inhibitor	Non-inhibitor	0.8517
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5236
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9410
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7996
AMES Toxicity	AMES toxic	0.7463
Carcinogens	Non-carcinogens	0.6447
Fish Toxicity	High FHMT	0.7051
Tetrahymena Pyriformis Toxicity	High TPT	0.9566
Honey Bee Toxicity	High HBT	0.7157
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.6541
Carcinogenicity (Three-class)	Non-required	0.4231

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.7343	LogS
Caco-2 Permeability	1.2903	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2042	LD50, mol/kg
Fish Toxicity	0.7223	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9879	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Epoxides
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Epoxides
Alternative Parents	Hydrocarbon derivatives Alkyl chlorides Organochlorides Dialkyl ethers
Molecular Framework	Not available
Substituents	Oxacycle - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as epoxides. These are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).