4-CHLORO-3-METHYLPHENOL

From www.fda.gov

2D Structure
CID	1732
IUPAC Name	4-chloro-3-methylphenol
InChI	InChI=1S/C7H7ClO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
InChI Key	CFKMVGJGLGKFKI-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C=CC(=C1)O)Cl
Molecular Formula	C7H7ClO
Wikipedia	chlorocresol

From Pubchem

Property Name	Property Value
Molecular Weight	142.582
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	94.9
CACTVS Substructure Key Fingerprint	A A A D c Y B g 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 Q A I 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 B A O A C A B A A A B A A A A Q A I A A A I A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	142.019
Exact Mass	142.019
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	9
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+	0.9611
Human Intestinal Absorption	HIA+	0.9961
Caco-2 Permeability	Caco2+	0.8870
P-glycoprotein Substrate	Non-substrate	0.7601
P-glycoprotein Inhibitor	Non-inhibitor	0.9787
P-glycoprotein Inhibitor	Non-inhibitor	0.9941
Renal Organic Cation Transporter	Non-inhibitor	0.8770
Distribution
Subcellular localization	Mitochondria	0.8759
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7175
CYP450 2D6 Substrate	Non-substrate	0.7831
CYP450 3A4 Substrate	Non-substrate	0.6246
CYP450 1A2 Inhibitor	Inhibitor	0.8671
CYP450 2C9 Inhibitor	Non-inhibitor	0.6218
CYP450 2D6 Inhibitor	Non-inhibitor	0.9289
CYP450 2C19 Inhibitor	Non-inhibitor	0.5000
CYP450 3A4 Inhibitor	Non-inhibitor	0.8481
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6792
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7819
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9315
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.7283
Fish Toxicity	High FHMT	0.9156
Tetrahymena Pyriformis Toxicity	High TPT	0.9808
Honey Bee Toxicity	High HBT	0.7709
Biodegradation	Not ready biodegradable	0.8900
Acute Oral Toxicity	III	0.8588
Carcinogenicity (Three-class)	Non-required	0.6235

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1202	LogS
Caco-2 Permeability	1.7223	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9609	LD50, mol/kg
Fish Toxicity	0.6131	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6930	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 Toluenes Chlorobenzenes Organochlorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	4-halophenol - M-cresol - 4-chlorophenol - Chlorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Organohalogen compound - Organic oxygen 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.