TETRAHYDRO-4-HYDROXY-5-METHYL-2(1H)PYRIMIDINONE

Mainterm	TETRAHYDRO-4-HYDROXY-5-METHYL-2(1H)PYRIMIDINONE
CAS Reg.No.(or other ID)	91815-41-7
Regnum	176.180

From www.fda.gov

2D Structure
CID	21989408
IUPAC Name	4-hydroxy-5-methyl-1,3-diazinan-2-one
InChI	InChI=1S/C5H10N2O2/c1-3-2-6-5(9)7-4(3)8/h3-4,8H,2H2,1H3,(H2,6,7,9)
InChI Key	IBEUEXKFVGJSDL-UHFFFAOYSA-N
Canonical SMILES	CC1CNC(=O)NC1O
Molecular Formula	C5H10N2O2

From Pubchem

Property Name	Property Value
Molecular Weight	130.147
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	126.0
CACTVS Substructure Key Fingerprint	A A A D c c B j 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 s A A A A A A A A A A A A A A A A H g A Q C A A A D Q D h g A Y D A A L A A g A I A A A A E A A A A A A A A A A A A I A I A A G A E A A A Q A A E Q A A K F g I 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 A A A A A A A A A A A A A = =
Topological Polar Surface Area	61.4
Monoisotopic Mass	130.074
Exact Mass	130.074
XLogP3	None
XLogP3-AA	-0.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.9421
Human Intestinal Absorption	HIA+	0.9915
Caco-2 Permeability	Caco2-	0.6211
P-glycoprotein Substrate	Non-substrate	0.6751
P-glycoprotein Inhibitor	Non-inhibitor	0.9088
P-glycoprotein Inhibitor	Non-inhibitor	0.9913
Renal Organic Cation Transporter	Non-inhibitor	0.9070
Distribution
Subcellular localization	Mitochondria	0.7310
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7196
CYP450 2D6 Substrate	Non-substrate	0.8110
CYP450 3A4 Substrate	Non-substrate	0.7386
CYP450 1A2 Inhibitor	Non-inhibitor	0.8611
CYP450 2C9 Inhibitor	Non-inhibitor	0.9653
CYP450 2D6 Inhibitor	Non-inhibitor	0.9600
CYP450 2C19 Inhibitor	Non-inhibitor	0.9405
CYP450 3A4 Inhibitor	Non-inhibitor	0.9894
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9952
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9783
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9723
AMES Toxicity	AMES toxic	0.5183
Carcinogens	Non-carcinogens	0.9235
Fish Toxicity	Low FHMT	0.9667
Tetrahymena Pyriformis Toxicity	High TPT	0.7619
Honey Bee Toxicity	Low HBT	0.7505
Biodegradation	Ready biodegradable	0.5801
Acute Oral Toxicity	III	0.5465
Carcinogenicity (Three-class)	Non-required	0.6393

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.6863	LogS
Caco-2 Permeability	1.1685	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7882	LD50, mol/kg
Fish Toxicity	3.2614	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3015	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Diazines
Subclass	Pyrimidines and pyrimidine derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pyrimidones
Alternative Parents	Organopnictogen compounds Diazinanes Ureas Alkanolamines Hydrocarbon derivatives Organic oxides Carbonyl compounds Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Pyrimidone - 1,3-diazinane - Urea - Carbonic acid derivative - Azacycle - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.