CHLOROXYLENOL

From www.fda.gov

2D Structure
CID	2723
IUPAC Name	4-chloro-3,5-dimethylphenol
InChI	InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
InChI Key	OSDLLIBGSJNGJE-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=CC(=C1Cl)C)O
Molecular Formula	C8H9ClO
Wikipedia	chloroxylenol

From Pubchem

Property Name	Property Value
Molecular Weight	156.609
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	104.0
CACTVS Substructure Key Fingerprint	A A A D c c B w I A A E 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 I A C A A A D A a A m C A y B o A A A g C A A i B C A A A C A A A g J A A A i A A G C o g I J i K D E x K A c A A k w B E I m A e A w F A O A C A D A A A B A A A A Q A Y A A A I A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	156.034
Exact Mass	156.034
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9671
Human Intestinal Absorption	HIA+	0.9949
Caco-2 Permeability	Caco2+	0.8898
P-glycoprotein Substrate	Non-substrate	0.7600
P-glycoprotein Inhibitor	Non-inhibitor	0.9794
P-glycoprotein Inhibitor	Non-inhibitor	0.9931
Renal Organic Cation Transporter	Non-inhibitor	0.8870
Distribution
Subcellular localization	Mitochondria	0.8673
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7575
CYP450 2D6 Substrate	Non-substrate	0.7223
CYP450 3A4 Substrate	Non-substrate	0.5798
CYP450 1A2 Inhibitor	Inhibitor	0.8560
CYP450 2C9 Inhibitor	Non-inhibitor	0.7028
CYP450 2D6 Inhibitor	Non-inhibitor	0.9081
CYP450 2C19 Inhibitor	Inhibitor	0.5553
CYP450 3A4 Inhibitor	Non-inhibitor	0.8310
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6824
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8289
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9125
AMES Toxicity	Non AMES toxic	0.8465
Carcinogens	Non-carcinogens	0.6865
Fish Toxicity	High FHMT	0.9110
Tetrahymena Pyriformis Toxicity	High TPT	0.9833
Honey Bee Toxicity	High HBT	0.7868
Biodegradation	Not ready biodegradable	0.9362
Acute Oral Toxicity	III	0.8680
Carcinogenicity (Three-class)	Non-required	0.6706

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7373	LogS
Caco-2 Permeability	1.7823	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6434	LD50, mol/kg
Fish Toxicity	0.7145	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0155	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Cresols
Intermediate Tree Nodes	Not available
Direct Parent	Meta cresols
Alternative Parents	Hydrocarbon derivatives P-chlorophenols Aryl chlorides 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds m-Xylenes Chlorobenzenes Organochlorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	M-xylene - Xylene - 4-chlorophenol - M-cresol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.