4,6-DINONYL-O-CRESOL

From www.fda.gov

2D Structure
CID	76383
IUPAC Name	2-methyl-4,6-di(nonyl)phenol
InChI	InChI=1S/C25H44O/c1-4-6-8-10-12-14-16-18-23-20-22(3)25(26)24(21-23)19-17-15-13-11-9-7-5-2/h20-21,26H,4-19H2,1-3H3
InChI Key	SGHSRBYSXCNJLP-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC1=CC(=C(C(=C1)CCCCCCCCC)O)C
Molecular Formula	C25H44O
Wikipedia	4,6-dinonyl-O-cresol

From Pubchem

Property Name	Property Value
Molecular Weight	360.626
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	16
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 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 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 I 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	360.339
Exact Mass	360.339
XLogP3	None
XLogP3-AA	11.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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+	0.9654
Human Intestinal Absorption	HIA+	0.9955
Caco-2 Permeability	Caco2+	0.8449
P-glycoprotein Substrate	Non-substrate	0.5095
P-glycoprotein Inhibitor	Non-inhibitor	0.9344
P-glycoprotein Inhibitor	Non-inhibitor	0.7773
Renal Organic Cation Transporter	Non-inhibitor	0.8461
Distribution
Subcellular localization	Mitochondria	0.7990
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7577
CYP450 2D6 Substrate	Non-substrate	0.6674
CYP450 3A4 Substrate	Substrate	0.5290
CYP450 1A2 Inhibitor	Inhibitor	0.7740
CYP450 2C9 Inhibitor	Non-inhibitor	0.6526
CYP450 2D6 Inhibitor	Non-inhibitor	0.8247
CYP450 2C19 Inhibitor	Non-inhibitor	0.6944
CYP450 3A4 Inhibitor	Non-inhibitor	0.6870
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5202
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6566
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5389
AMES Toxicity	Non AMES toxic	0.9399
Carcinogens	Non-carcinogens	0.7859
Fish Toxicity	High FHMT	0.9857
Tetrahymena Pyriformis Toxicity	High TPT	0.9988
Honey Bee Toxicity	High HBT	0.7360
Biodegradation	Not ready biodegradable	0.8940
Acute Oral Toxicity	III	0.6231
Carcinogenicity (Three-class)	Non-required	0.6826

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5299	LogS
Caco-2 Permeability	1.6784	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6805	LD50, mol/kg
Fish Toxicity	-0.4163	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.9708	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	Organooxygen compounds Toluenes Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	O-cresol - Toluene - 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.