7-(2H-NAPHTHO(1,2-D)TRIAZOL-2-YL)-3-PHENYLCOUMARIN

Mainterm	7-(2H-NAPHTHO(1,2-D)TRIAZOL-2-YL)-3-PHENYLCOUMARIN
CAS Reg.No.(or other ID)	3333-62-8
Regnum	177.2800 178.3297 177.1520

From www.fda.gov

2D Structure
CID	633683
IUPAC Name	7-benzo[e]benzotriazol-2-yl-3-phenylchromen-2-one
InChI	InChI=1S/C25H15N3O2/c29-25-21(16-6-2-1-3-7-16)14-18-10-12-19(15-23(18)30-25)28-26-22-13-11-17-8-4-5-9-20(17)24(22)27-28/h1-15H
InChI Key	ZHMDPDYBWDMLGE-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C2=CC3=C(C=C(C=C3)N4N=C5C=CC6=CC=CC=C6C5=N4)OC2=O
Molecular Formula	C25H15N3O2
Wikipedia	fluorescent brightener 236

From Pubchem

Property Name	Property Value
Molecular Weight	389.414
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	688.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 M 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 w Y M G C A A A A A F j B 9 A A A H g A I A A A A D A y B n g A w z v A A B A C q A y T y S A C S D A Q g M g A Y m C E 2 f N g M Z r K E t Z u C O i D m y B k I 6 Y e Y 2 K G O i A A A Q g A a A C A Q A A C E A D Q A Q A A A A A A A A A = =
Topological Polar Surface Area	57.0
Monoisotopic Mass	389.116
Exact Mass	389.116
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	30
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+	0.9770
Human Intestinal Absorption	HIA+	0.9960
Caco-2 Permeability	Caco2+	0.6000
P-glycoprotein Substrate	Non-substrate	0.7917
P-glycoprotein Inhibitor	Inhibitor	0.5143
P-glycoprotein Inhibitor	Non-inhibitor	0.6779
Renal Organic Cation Transporter	Non-inhibitor	0.7949
Distribution
Subcellular localization	Mitochondria	0.7795
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7549
CYP450 2D6 Substrate	Non-substrate	0.8439
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Inhibitor	0.6790
CYP450 2C9 Inhibitor	Inhibitor	0.6491
CYP450 2D6 Inhibitor	Inhibitor	0.5799
CYP450 2C19 Inhibitor	Inhibitor	0.8520
CYP450 3A4 Inhibitor	Non-inhibitor	0.5147
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8398
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7535
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8658
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.9231
Fish Toxicity	High FHMT	0.9953
Tetrahymena Pyriformis Toxicity	High TPT	0.8881
Honey Bee Toxicity	Low HBT	0.7878
Biodegradation	Not ready biodegradable	0.9371
Acute Oral Toxicity	III	0.7498
Carcinogenicity (Three-class)	Non-required	0.3617

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4700	LogS
Caco-2 Permeability	1.5932	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1710	LD50, mol/kg
Fish Toxicity	1.0450	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5697	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Isoflavonoids
Subclass	Isoflav-3-enes
Intermediate Tree Nodes	Not available
Direct Parent	Isoflav-3-enones
Alternative Parents	Organopnictogen compounds Phenyl-1,2,3-triazoles Organonitrogen compounds Benzene and substituted derivatives Pyranones and derivatives Hydrocarbon derivatives Coumarins and derivatives Organic oxides Organooxygen compounds Heteroaromatic compounds 1-benzopyrans Lactones Oxacyclic compounds Naphthalenes Azacyclic compounds Benzotriazoles
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Isoflav-3-enone skeleton - Coumarin - Phenyl-1,2,3-triazole - Phenyltriazole - Benzopyran - Naphthalene - 1-benzopyran - Benzotriazole - Pyranone - Monocyclic benzene moiety - Benzenoid - Pyran - Azole - Heteroaromatic compound - 1,2,3-triazole - Triazole - Lactone - Azacycle - Oxacycle - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as isoflav-3-enones. These are flavonoids with a structure based on an isoflav-3-ene skeleton bearing an oxo-group at position C2.