2,4,5-TRIHYDROXYBUTYROPHENONE

From www.fda.gov

2D Structure
CID	15008
IUPAC Name	1-(2,4,5-trihydroxyphenyl)butan-1-one
InChI	InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3
InChI Key	SRUQARLMFOLRDN-UHFFFAOYSA-N
Canonical SMILES	CCCC(=O)C1=CC(=C(C=C1O)O)O
Molecular Formula	C10H12O4
Wikipedia	2,4,5-trihydroxybutyrophenone

From Pubchem

Property Name	Property Value
Molecular Weight	196.202
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	204.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 A A A A A A A A A A A B A A A A G g A A C A A A D A S A m A A y B o A A A g C I A q B S A A A C A A A k I A A A i A E G i M g J J z a C F B K A c U E l 4 B U J m Y f K 7 L T O I Q A B C A A I Q A B C A A I Q A B C A A A A A A A A A A A = =
Topological Polar Surface Area	77.8
Monoisotopic Mass	196.074
Exact Mass	196.074
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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-	0.7336
Human Intestinal Absorption	HIA+	0.9381
Caco-2 Permeability	Caco2+	0.5980
P-glycoprotein Substrate	Substrate	0.5761
P-glycoprotein Inhibitor	Non-inhibitor	0.9599
P-glycoprotein Inhibitor	Non-inhibitor	0.9557
Renal Organic Cation Transporter	Non-inhibitor	0.9264
Distribution
Subcellular localization	Mitochondria	0.8244
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7522
CYP450 2D6 Substrate	Non-substrate	0.8426
CYP450 3A4 Substrate	Non-substrate	0.5556
CYP450 1A2 Inhibitor	Inhibitor	0.7583
CYP450 2C9 Inhibitor	Non-inhibitor	0.6006
CYP450 2D6 Inhibitor	Non-inhibitor	0.7940
CYP450 2C19 Inhibitor	Non-inhibitor	0.6512
CYP450 3A4 Inhibitor	Non-inhibitor	0.6702
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7709
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9202
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8740
AMES Toxicity	AMES toxic	0.8224
Carcinogens	Non-carcinogens	0.9021
Fish Toxicity	High FHMT	0.8950
Tetrahymena Pyriformis Toxicity	High TPT	0.9963
Honey Bee Toxicity	High HBT	0.5912
Biodegradation	Ready biodegradable	0.7160
Acute Oral Toxicity	III	0.7906
Carcinogenicity (Three-class)	Non-required	0.6973

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5116	LogS
Caco-2 Permeability	0.5852	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0174	LD50, mol/kg
Fish Toxicity	0.7599	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4200	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones - Phenylketones
Direct Parent	Alkyl-phenylketones
Alternative Parents	Organic oxides Polyols Aryl alkyl ketones Hydrocarbon derivatives Butyrophenones 1-hydroxy-2-unsubstituted benzenoids Benzoyl derivatives Vinylogous acids Hydroxyquinols and derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Alkyl-phenylketone - Butyrophenone - Hydroxyquinol derivative - Aryl alkyl ketone - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Polyol - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.