2,2'-(1,4-phenylene)-bis-[4H-3,1-benzoxazin-4-one]

Mainterm	2,2'-(1,4-phenylene)-bis-[4H-3,1-benzoxazin-4-one]
CAS Reg.No.(or other ID)	18600-59-4
Regnum

From www.fda.gov

2D Structure
CID	3098422
IUPAC Name	2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
InChI	InChI=1S/C22H12N2O4/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20/h1-12H
InChI Key	BBITXNWQALLODC-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5C(=O)O4
Molecular Formula	C22H12N2O4
Wikipedia	2,2'-(1,4-phenylene)bis(3,1-benzoxazin-4-one)

From Pubchem

Property Name	Property Value
Molecular Weight	368.348
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Complexity	647.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 O 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 M E C A A A A A A C B U A A A H g A A A A A A D A i B m A A w y I I A B A C o A i T y T A C C A A A k A g A I i A E g b N g I J r q A t Z m C M Y B m w A E I 6 c e Y y D C O Q A A A A A A C A A C A A A A A A A Q A A A A A A A A A A A = =
Topological Polar Surface Area	77.3
Monoisotopic Mass	368.08
Exact Mass	368.08
XLogP3	None
XLogP3-AA	3.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
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+	0.9750
Human Intestinal Absorption	HIA+	0.9676
Caco-2 Permeability	Caco2-	0.5567
P-glycoprotein Substrate	Non-substrate	0.7828
P-glycoprotein Inhibitor	Non-inhibitor	0.9153
P-glycoprotein Inhibitor	Non-inhibitor	0.9736
Renal Organic Cation Transporter	Non-inhibitor	0.9277
Distribution
Subcellular localization	Mitochondria	0.7632
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8227
CYP450 2D6 Substrate	Non-substrate	0.8054
CYP450 3A4 Substrate	Non-substrate	0.6223
CYP450 1A2 Inhibitor	Inhibitor	0.6379
CYP450 2C9 Inhibitor	Non-inhibitor	0.7426
CYP450 2D6 Inhibitor	Non-inhibitor	0.9665
CYP450 2C19 Inhibitor	Non-inhibitor	0.8962
CYP450 3A4 Inhibitor	Non-inhibitor	0.8694
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9335
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9941
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9603
AMES Toxicity	Non AMES toxic	0.9034
Carcinogens	Non-carcinogens	0.9360
Fish Toxicity	High FHMT	0.8411
Tetrahymena Pyriformis Toxicity	High TPT	0.6457
Honey Bee Toxicity	Low HBT	0.6650
Biodegradation	Not ready biodegradable	0.7602
Acute Oral Toxicity	III	0.6529
Carcinogenicity (Three-class)	Non-required	0.5951

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.5188	LogS
Caco-2 Permeability	0.8311	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1253	LD50, mol/kg
Fish Toxicity	1.2599	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2305	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzoxazines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzoxazines
Alternative Parents	Organopnictogen compounds Azacyclic compounds Hydrocarbon derivatives Lactones Organic oxides Organooxygen compounds Heteroaromatic compounds Oxacyclic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzoxazine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Lactone - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).