2,4-DIMETHYL-6-(1-METHYLPENTADECYL)PHENOL

Mainterm	2,4-DIMETHYL-6-(1-METHYLPENTADECYL)PHENOL
CAS Reg.No.(or other ID)	134701-20-5
Regnum	178.2010

From www.fda.gov

2D Structure
CID	164362
IUPAC Name	2-hexadecan-2-yl-4,6-dimethylphenol
InChI	InChI=1S/C24H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21(3)23-19-20(2)18-22(4)24(23)25/h18-19,21,25H,5-17H2,1-4H3
InChI Key	TVWGHFVGFWIHFN-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCC(C)C1=CC(=CC(=C1O)C)C
Molecular Formula	C24H42O
Wikipedia	2,4-dimethyl-6-(1-methylpentadecyl)phenol

From Pubchem

Property Name	Property Value
Molecular Weight	346.599
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	14
Complexity	301.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 Q 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 A i A A E 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 O A O o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	346.324
Exact Mass	346.324
XLogP3	None
XLogP3-AA	10.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9660
Human Intestinal Absorption	HIA+	0.9926
Caco-2 Permeability	Caco2+	0.8604
P-glycoprotein Substrate	Non-substrate	0.5208
P-glycoprotein Inhibitor	Non-inhibitor	0.9437
P-glycoprotein Inhibitor	Non-inhibitor	0.7664
Renal Organic Cation Transporter	Non-inhibitor	0.8409
Distribution
Subcellular localization	Mitochondria	0.7628
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7357
CYP450 2D6 Substrate	Non-substrate	0.6628
CYP450 3A4 Substrate	Substrate	0.5302
CYP450 1A2 Inhibitor	Inhibitor	0.7628
CYP450 2C9 Inhibitor	Non-inhibitor	0.6809
CYP450 2D6 Inhibitor	Non-inhibitor	0.8141
CYP450 2C19 Inhibitor	Non-inhibitor	0.6848
CYP450 3A4 Inhibitor	Non-inhibitor	0.7354
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5084
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6197
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5236
AMES Toxicity	Non AMES toxic	0.9324
Carcinogens	Non-carcinogens	0.7514
Fish Toxicity	High FHMT	0.9851
Tetrahymena Pyriformis Toxicity	High TPT	0.9977
Honey Bee Toxicity	High HBT	0.7350
Biodegradation	Not ready biodegradable	0.9300
Acute Oral Toxicity	III	0.4752
Carcinogenicity (Three-class)	Non-required	0.7005

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5318	LogS
Caco-2 Permeability	1.6148	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0128	LD50, mol/kg
Fish Toxicity	-0.5981	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.0895	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Xylenes
Intermediate Tree Nodes	Not available
Direct Parent	Xylenols
Alternative Parents	Para cresols Hydrocarbon derivatives m-Xylenes Organooxygen compounds Ortho cresols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Xylenol - M-xylene - P-cresol - O-cresol - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as xylenols. These are aromatic compounds that contain a xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups, and at least one hydroxyl group.