UMBELLIFERONE

General Information

From www.fda.gov

2D Structure
CID	5281426
IUPAC Name	7-hydroxychromen-2-one
InChI	InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
InChI Key	ORHBXUUXSCNDEV-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC2=C1C=CC(=O)O2)O
Molecular Formula	C9H6O3
Wikipedia	umbelliferone

From Pubchem

Property Name	Property Value
Molecular Weight	162.144
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	222.0
CACTVS Substructure Key Fingerprint	A A A D c Y B w 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 w Q A A A A A A A A A C B A A A A G g A A C A A A D A S A m A A w D o A A B g C I A i D S C A A C C A A g I A A I i A A G C M g M J y K G M R q C e i C l w B U I u Y e A 4 C w O I A A A C A A I A A B A A A A Q A B A A A A A A A A A A A A = =
Topological Polar Surface Area	46.5
Monoisotopic Mass	162.032
Exact Mass	162.032
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.8971
Human Intestinal Absorption	HIA+	0.9903
Caco-2 Permeability	Caco2+	0.8867
P-glycoprotein Substrate	Non-substrate	0.6269
P-glycoprotein Inhibitor	Non-inhibitor	0.9317
P-glycoprotein Inhibitor	Non-inhibitor	0.9336
Renal Organic Cation Transporter	Non-inhibitor	0.8728
Distribution
Subcellular localization	Mitochondria	0.5575
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7808
CYP450 2D6 Substrate	Non-substrate	0.9335
CYP450 3A4 Substrate	Non-substrate	0.7528
CYP450 1A2 Inhibitor	Inhibitor	0.8298
CYP450 2C9 Inhibitor	Non-inhibitor	0.8700
CYP450 2D6 Inhibitor	Non-inhibitor	0.9420
CYP450 2C19 Inhibitor	Non-inhibitor	0.7922
CYP450 3A4 Inhibitor	Non-inhibitor	0.8380
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9069
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9366
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9674
AMES Toxicity	Non AMES toxic	0.9448
Carcinogens	Non-carcinogens	0.9263
Fish Toxicity	High FHMT	0.8061
Tetrahymena Pyriformis Toxicity	High TPT	0.8302
Honey Bee Toxicity	High HBT	0.8005
Biodegradation	Not ready biodegradable	0.5514
Acute Oral Toxicity	III	0.5546
Carcinogenicity (Three-class)	Non-required	0.4671

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-2.7456	LogS
Caco-2 Permeability	1.3028	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2141	LD50, mol/kg
Fish Toxicity	0.9978	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3612	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Coumarins and derivatives
Subclass	Hydroxycoumarins
Intermediate Tree Nodes	Not available
Direct Parent	7-hydroxycoumarins
Alternative Parents	Organic oxides Pyranones and derivatives Hydrocarbon derivatives Lactones 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Heteroaromatic compounds 1-benzopyrans Oxacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	7-hydroxycoumarin - Benzopyran - 1-benzopyran - 1-hydroxy-2-unsubstituted benzenoid - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as 7-hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton.

From ClassyFire