3-(1-((3,5-DIMETHYLISOXAZOL-4-YL)METHYL)-1H-PYRAZOL-4-YL)-1-(3-HYDROXYBENZYL)-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE

Relevant Data

CAS number:	1217341-48-4
JECFA number:	2162
FEMA number:	4726
Functional Class:	Flavouring Agent FLAVOURING_AGENT

From apps.who.int

Evaluation year:	2012
ADI:	No safety concern at current levels of intake when used as a flavouring agent
Specs Code:	N
Report:	TRS 974-JECFA 76
Tox Monograph:	FAS 67 JECFA 76
Specification:	Compendium of FAO food additive specifications

From apps.who.int

2D Structure
CID	53374958
IUPAC Name	3-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-1-[(3-hydroxyphenyl)methyl]-5,5-dimethylimidazolidine-2,4-dione
InChI	InChI=1S/C21H23N5O4/c1-13-18(14(2)30-23-13)12-24-11-16(9-22-24)26-19(28)21(3,4)25(20(26)29)10-15-6-5-7-17(27)8-15/h5-9,11,27H,10,12H2,1-4H3
InChI Key	XQKWOHNWLKRKNA-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C(=NO1)C)CN2C=C(C=N2)N3C(=O)C(N(C3=O)CC4=CC(=CC=C4)O)(C)C
Molecular Formula	C21H23N5O4
Wikipedia	3-(1-((3,5-dimethylisoxazol-4-yl)methyl)-1H-pyrazol-4-yl)-1-(3-hydroxybenzyl)-5,5-dimethylimidazolidine-2,4-dione

From Pubchem

Property Name	Property Value
Molecular Weight	409.446
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Complexity	674.0
CACTVS Substructure Key Fingerprint	A A A D c e B 7 u A A A A A A A A A A A A A A A A A A A A W L F g A A w A A A A A A A A A A A B 8 A A A H g A M C A A A D I z B n g Q / x p M Y A g C r A 7 V 3 V g C S B A A 1 s g A 4 2 C G + f N q I Z r r C 0 f O U 9 Y h u z z v I 2 W e w w B A O A A A B A A A A A A A A A A I A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	105.0
Monoisotopic Mass	409.175
Exact Mass	409.175
XLogP3	None
XLogP3-AA	1.8
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

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB-	0.5225
Human Intestinal Absorption	HIA+	0.9923
Caco-2 Permeability	Caco2-	0.5924
P-glycoprotein Substrate	Substrate	0.5103
P-glycoprotein Inhibitor	Non-inhibitor	0.8200
P-glycoprotein Inhibitor	Non-inhibitor	0.8341
Renal Organic Cation Transporter	Non-inhibitor	0.8910
Distribution
Subcellular localization	Mitochondria	0.6679
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6688
CYP450 2D6 Substrate	Non-substrate	0.8246
CYP450 3A4 Substrate	Substrate	0.6028
CYP450 1A2 Inhibitor	Non-inhibitor	0.9054
CYP450 2C9 Inhibitor	Non-inhibitor	0.7211
CYP450 2D6 Inhibitor	Non-inhibitor	0.8906
CYP450 2C19 Inhibitor	Non-inhibitor	0.6636
CYP450 3A4 Inhibitor	Non-inhibitor	0.7165
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8472
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9301
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8498
AMES Toxicity	AMES toxic	0.5749
Carcinogens	Non-carcinogens	0.6608
Fish Toxicity	High FHMT	0.9805
Tetrahymena Pyriformis Toxicity	High TPT	0.9068
Honey Bee Toxicity	Low HBT	0.7998
Biodegradation	Not ready biodegradable	0.9484
Acute Oral Toxicity	III	0.6035
Carcinogenicity (Three-class)	Non-required	0.4621

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-3.0627	LogS
Caco-2 Permeability	1.1990	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5283	LD50, mol/kg
Fish Toxicity	1.2467	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5741	pIGC50, ug/L

From admetSAR

Mainterm	3-(1-((3,5-DIMETHYLISOXAZOL-4-YL)METHYL)-1H-PYRAZOL-4-YL)-1-(3- HYDROXYBENZYL)-5,5-DIMETHYLIMIDAZOLIDINE-2,4-DIONE
Doc Type	EAF
CAS number	1217341-48-4