2,4-dihydro-4-((2-methoxy phenyl)azo)-5-methyl-2- phenyl- 3H-pyrazol-3-one

Mainterm	2,4-dihydro-4-((2-methoxy phenyl)azo)-5-methyl-2- phenyl- 3H-pyrazol-3-one
CAS Reg.No.(or other ID)	4645-07-2
Regnum

From www.fda.gov

2D Structure
CID	62545
IUPAC Name	4-[(2-methoxyphenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
InChI	InChI=1S/C17H16N4O2/c1-12-16(19-18-14-10-6-7-11-15(14)23-2)17(22)21(20-12)13-8-4-3-5-9-13/h3-11,16H,1-2H3
InChI Key	UXNFQAZIRFBOKO-UHFFFAOYSA-N
Canonical SMILES	CC1=NN(C(=O)C1N=NC2=CC=CC=C2OC)C3=CC=CC=C3
Molecular Formula	C17H16N4O2

From Pubchem

Property Name	Property Value
Molecular Weight	308.341
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Complexity	485.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 s A A A A A A A A A A A A A A A A A A A A Q A A A A A w Y A A A A A A A A A A B Q A A A H g A I A A A A C C z B k A Y y x o I A B A C q A S V y U A C S D A A h I g A a i A G 3 b I g O Z j L E s Z u V M C h k z B H I 6 A e Q Q A A A A A A A A A A A E A A A A A A A A A A g A A A A A A A A A A = =
Topological Polar Surface Area	66.6
Monoisotopic Mass	308.127
Exact Mass	308.127
XLogP3	None
XLogP3-AA	3.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9816
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6537
P-glycoprotein Substrate	Non-substrate	0.7568
P-glycoprotein Inhibitor	Non-inhibitor	0.5064
P-glycoprotein Inhibitor	Inhibitor	0.5000
Renal Organic Cation Transporter	Non-inhibitor	0.7618
Distribution
Subcellular localization	Mitochondria	0.8211
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6144
CYP450 2D6 Substrate	Non-substrate	0.8429
CYP450 3A4 Substrate	Substrate	0.6958
CYP450 1A2 Inhibitor	Inhibitor	0.5468
CYP450 2C9 Inhibitor	Inhibitor	0.7111
CYP450 2D6 Inhibitor	Non-inhibitor	0.8291
CYP450 2C19 Inhibitor	Inhibitor	0.5214
CYP450 3A4 Inhibitor	Non-inhibitor	0.8554
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8450
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9784
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7049
AMES Toxicity	AMES toxic	0.5904
Carcinogens	Non-carcinogens	0.7939
Fish Toxicity	High FHMT	0.9913
Tetrahymena Pyriformis Toxicity	High TPT	0.9076
Honey Bee Toxicity	Low HBT	0.8219
Biodegradation	Not ready biodegradable	0.9972
Acute Oral Toxicity	III	0.5230
Carcinogenicity (Three-class)	Warning	0.4325

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7237	LogS
Caco-2 Permeability	1.5248	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9868	LD50, mol/kg
Fish Toxicity	1.0161	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5280	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives
Direct Parent	Alpha amino acids and derivatives
Alternative Parents	Propargyl-type 1,3-dipolar organic compounds Alkyl aryl ethers Methoxybenzenes Methoxyanilines Hydrocarbon derivatives Pyrazolones Organic oxides Anisoles Phenoxy compounds Carbonyl compounds Azacyclic compounds Azo compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Alpha-amino acid or derivatives - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Pyrazolinone - Benzenoid - Pyrazoline - Azo compound - Propargyl-type 1,3-dipolar organic compound - Ether - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.