BUTYLPHENOL

From www.fda.gov

2D Structure
CID	18515
IUPAC Name	2-butylphenol
InChI	InChI=1S/C10H14O/c1-2-3-6-9-7-4-5-8-10(9)11/h4-5,7-8,11H,2-3,6H2,1H3
InChI Key	GJYCVCVHRSWLNY-UHFFFAOYSA-N
Canonical SMILES	CCCCC1=CC=CC=C1O
Molecular Formula	C10H14O
Wikipedia	O-butylphenol

From Pubchem

Property Name	Property Value
Molecular Weight	150.221
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Complexity	101.0
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 K A O A A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	150.104
Exact Mass	150.104
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9389
Human Intestinal Absorption	HIA+	0.9972
Caco-2 Permeability	Caco2+	0.8588
P-glycoprotein Substrate	Non-substrate	0.5502
P-glycoprotein Inhibitor	Non-inhibitor	0.9534
P-glycoprotein Inhibitor	Non-inhibitor	0.9585
Renal Organic Cation Transporter	Non-inhibitor	0.8314
Distribution
Subcellular localization	Mitochondria	0.7988
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6945
CYP450 2D6 Substrate	Non-substrate	0.7344
CYP450 3A4 Substrate	Non-substrate	0.5984
CYP450 1A2 Inhibitor	Inhibitor	0.8549
CYP450 2C9 Inhibitor	Non-inhibitor	0.5734
CYP450 2D6 Inhibitor	Non-inhibitor	0.8305
CYP450 2C19 Inhibitor	Non-inhibitor	0.5000
CYP450 3A4 Inhibitor	Non-inhibitor	0.8475
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5210
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7473
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8494
AMES Toxicity	Non AMES toxic	0.8828
Carcinogens	Non-carcinogens	0.8359
Fish Toxicity	High FHMT	0.9454
Tetrahymena Pyriformis Toxicity	High TPT	0.9777
Honey Bee Toxicity	High HBT	0.7255
Biodegradation	Ready biodegradable	0.5471
Acute Oral Toxicity	III	0.7892
Carcinogenicity (Three-class)	Non-required	0.6166

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8968	LogS
Caco-2 Permeability	1.8577	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3836	LD50, mol/kg
Fish Toxicity	0.4587	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8406	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	1-hydroxy-4-unsubstituted benzenoids
Intermediate Tree Nodes	Not available
Direct Parent	1-hydroxy-4-unsubstituted benzenoids
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives Benzene and substituted derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	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 1-hydroxy-4-unsubstituted benzenoids. These are phenols that are unsubstituted at the 4-position.