DIISOPROPYL-M-CRESOL

From www.fda.gov

2D Structure
CID	169279
IUPAC Name	3-methyl-2,4-di(propan-2-yl)phenol
InChI	InChI=1S/C13H20O/c1-8(2)11-6-7-12(14)13(9(3)4)10(11)5/h6-9,14H,1-5H3
InChI Key	NAOSNNNYJHAZGY-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C=CC(=C1C(C)C)O)C(C)C
Molecular Formula	C13H20O
Wikipedia	2,4-diisopropyl-m-cresol

From Pubchem

Property Name	Property Value
Molecular Weight	192.302
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	174.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 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 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 P A O o A A D A A A Y A A B A A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	192.151
Exact Mass	192.151
XLogP3	None
XLogP3-AA	4.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9381
Human Intestinal Absorption	HIA+	0.9955
Caco-2 Permeability	Caco2+	0.9153
P-glycoprotein Substrate	Non-substrate	0.7220
P-glycoprotein Inhibitor	Non-inhibitor	0.9343
P-glycoprotein Inhibitor	Non-inhibitor	0.9883
Renal Organic Cation Transporter	Non-inhibitor	0.9036
Distribution
Subcellular localization	Mitochondria	0.8502
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7352
CYP450 2D6 Substrate	Substrate	0.7838
CYP450 3A4 Substrate	Non-substrate	0.5667
CYP450 1A2 Inhibitor	Inhibitor	0.9107
CYP450 2C9 Inhibitor	Non-inhibitor	0.9070
CYP450 2D6 Inhibitor	Non-inhibitor	0.9368
CYP450 2C19 Inhibitor	Non-inhibitor	0.9026
CYP450 3A4 Inhibitor	Non-inhibitor	0.9196
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7429
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8987
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9087
AMES Toxicity	Non AMES toxic	0.9282
Carcinogens	Non-carcinogens	0.7195
Fish Toxicity	High FHMT	0.8752
Tetrahymena Pyriformis Toxicity	High TPT	0.9346
Honey Bee Toxicity	High HBT	0.8337
Biodegradation	Not ready biodegradable	0.7808
Acute Oral Toxicity	III	0.8351
Carcinogenicity (Three-class)	Non-required	0.7172

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1577	LogS
Caco-2 Permeability	1.7999	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2996	LD50, mol/kg
Fish Toxicity	0.3274	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0650	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Cumenes
Intermediate Tree Nodes	Not available
Direct Parent	Cumenes
Alternative Parents	Phenylpropanes Hydrocarbon derivatives Meta cresols 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Toluenes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Cumene - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.