2,3-Dimethylphenol

Chemical name	2,3-Dimethylphenol
CAS number	526-75-0
COE number	11258
Flavouring type	substances
FL No.	04.065
Mixture	No
Purity of the named substance at least 95% unless otherwise specified

From webgate.ec.europa.eu

2D Structure
CID	10687
IUPAC Name	2,3-dimethylphenol
InChI	InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3
InChI Key	QWBBPBRQALCEIZ-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C(=CC=C1)O)C
Molecular Formula	C8H10O
Wikipedia	2,3-xylenol

From Pubchem

Property Name	Property Value
Molecular Weight	122.167
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	90.6
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 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 A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m A e A w L A O g A A B A A A Y A A A A A A I A A D A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	122.073
Exact Mass	122.073
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+	0.9426
Human Intestinal Absorption	HIA+	0.9944
Caco-2 Permeability	Caco2+	0.9392
P-glycoprotein Substrate	Non-substrate	0.7464
P-glycoprotein Inhibitor	Non-inhibitor	0.9608
P-glycoprotein Inhibitor	Non-inhibitor	0.9920
Renal Organic Cation Transporter	Non-inhibitor	0.8893
Distribution
Subcellular localization	Mitochondria	0.8407
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7499
CYP450 2D6 Substrate	Non-substrate	0.5542
CYP450 3A4 Substrate	Non-substrate	0.6576
CYP450 1A2 Inhibitor	Inhibitor	0.7901
CYP450 2C9 Inhibitor	Non-inhibitor	0.9344
CYP450 2D6 Inhibitor	Non-inhibitor	0.9479
CYP450 2C19 Inhibitor	Non-inhibitor	0.8491
CYP450 3A4 Inhibitor	Non-inhibitor	0.9204
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7701
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8691
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9230
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.7622
Fish Toxicity	High FHMT	0.7423
Tetrahymena Pyriformis Toxicity	High TPT	0.9270
Honey Bee Toxicity	High HBT	0.7995
Biodegradation	Not ready biodegradable	0.5738
Acute Oral Toxicity	III	0.7389
Carcinogenicity (Three-class)	Non-required	0.6663

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3727	LogS
Caco-2 Permeability	1.7721	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4090	LD50, mol/kg
Fish Toxicity	1.2092	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1631	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Cresols
Intermediate Tree Nodes	Not available
Direct Parent	Ortho cresols
Alternative Parents	1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives Meta cresols 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds o-Xylenes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	O-xylene - Xylene - O-cresol - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.