2-HYDROXY-4-N-OCTOXY-BENZOPHENONE

Mainterm	2-HYDROXY-4-N-OCTOXY-BENZOPHENONE
CAS Reg.No.(or other ID)	1843-05-6
Regnum	178.2010 178.3710

From www.fda.gov

2D Structure
CID	15797
IUPAC Name	(2-hydroxy-4-octoxyphenyl)-phenylmethanone
InChI	InChI=1S/C21H26O3/c1-2-3-4-5-6-10-15-24-18-13-14-19(20(22)16-18)21(23)17-11-8-7-9-12-17/h7-9,11-14,16,22H,2-6,10,15H2,1H3
InChI Key	QUAMTGJKVDWJEQ-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
Molecular Formula	C21H26O3
Wikipedia	octabenzone

From Pubchem

Property Name	Property Value
Molecular Weight	326.436
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Complexity	349.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 Y A A A A A A A A A A B Q A A A G g A A C A A A D A S g m A I y B o A A B g C I A q B S A A A C C A A k I A A I i A E G C M g M J z a G N R q C e W C l 4 B U I u Y e I 7 O z O I A A A C A A I A A B A A A A Q A B A A A A A A A A A A A A = =
Topological Polar Surface Area	46.5
Monoisotopic Mass	326.188
Exact Mass	326.188
XLogP3	None
XLogP3-AA	6.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.8743
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8434
P-glycoprotein Substrate	Substrate	0.5924
P-glycoprotein Inhibitor	Inhibitor	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.5134
Renal Organic Cation Transporter	Non-inhibitor	0.6872
Distribution
Subcellular localization	Mitochondria	0.8929
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7560
CYP450 2D6 Substrate	Non-substrate	0.8045
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Inhibitor	0.8803
CYP450 2C9 Inhibitor	Non-inhibitor	0.6332
CYP450 2D6 Inhibitor	Non-inhibitor	0.8443
CYP450 2C19 Inhibitor	Inhibitor	0.8731
CYP450 3A4 Inhibitor	Non-inhibitor	0.8258
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5000
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7965
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5496
AMES Toxicity	Non AMES toxic	0.9300
Carcinogens	Non-carcinogens	0.8442
Fish Toxicity	High FHMT	0.9893
Tetrahymena Pyriformis Toxicity	High TPT	0.9995
Honey Bee Toxicity	High HBT	0.6411
Biodegradation	Not ready biodegradable	0.7808
Acute Oral Toxicity	IV	0.6329
Carcinogenicity (Three-class)	Non-required	0.6346

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.6748	LogS
Caco-2 Permeability	1.4226	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5073	LD50, mol/kg
Fish Toxicity	-0.3276	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.7237	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzophenones
Intermediate Tree Nodes	Not available
Direct Parent	Benzophenones
Alternative Parents	Alkyl aryl ethers Aryl-phenylketones 1-hydroxy-4-unsubstituted benzenoids Diphenylmethanes Phenol ethers Organic oxides Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Benzoyl derivatives Phenoxy compounds Vinylogous acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzophenone - Diphenylmethane - Aryl-phenylketone - Aryl ketone - Phenol ether - Benzoyl - Phenoxy compound - Phenol - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Vinylogous acid - Ketone - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.