TRANS-4-TERT-BUTYLCYCLOHEXANOL

Mainterm	TRANS-4-TERT-BUTYLCYCLOHEXANOL
Doc Type	EAF
CAS Reg.No.(or other ID)	21862-63-5
Regnum

From www.fda.gov

2D Structure
CID	7391
IUPAC Name	4-tert-butylcyclohexan-1-ol
InChI	InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3
InChI Key	CCOQPGVQAWPUPE-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1CCC(CC1)O
Molecular Formula	C10H20O

From Pubchem

Property Name	Property Value
Molecular Weight	156.269
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	115.0
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 A A A A A G g A A C A A A D x S g g A I C A A A A A g 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 E A I A A A A A Q A A E A A A A A A G A w N A P g A A A A A A A A A B A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	156.151
Exact Mass	156.151
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+	0.9530
Human Intestinal Absorption	HIA+	0.9923
Caco-2 Permeability	Caco2+	0.7734
P-glycoprotein Substrate	Non-substrate	0.5341
P-glycoprotein Inhibitor	Non-inhibitor	0.8773
P-glycoprotein Inhibitor	Non-inhibitor	0.9584
Renal Organic Cation Transporter	Non-inhibitor	0.8652
Distribution
Subcellular localization	Mitochondria	0.6090
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8069
CYP450 2D6 Substrate	Non-substrate	0.7901
CYP450 3A4 Substrate	Substrate	0.5741
CYP450 1A2 Inhibitor	Non-inhibitor	0.8774
CYP450 2C9 Inhibitor	Non-inhibitor	0.8094
CYP450 2D6 Inhibitor	Non-inhibitor	0.9514
CYP450 2C19 Inhibitor	Non-inhibitor	0.9322
CYP450 3A4 Inhibitor	Non-inhibitor	0.9696
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9785
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9274
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8081
AMES Toxicity	Non AMES toxic	0.9058
Carcinogens	Non-carcinogens	0.8233
Fish Toxicity	High FHMT	0.5664
Tetrahymena Pyriformis Toxicity	High TPT	0.7818
Honey Bee Toxicity	High HBT	0.7973
Biodegradation	Not ready biodegradable	0.8973
Acute Oral Toxicity	III	0.8677
Carcinogenicity (Three-class)	Non-required	0.7238

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0385	LogS
Caco-2 Permeability	1.5952	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6022	LD50, mol/kg
Fish Toxicity	2.1716	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2042	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Alcohols and polyols
Intermediate Tree Nodes	Secondary alcohols
Direct Parent	Cyclohexanols
Alternative Parents	Cyclic alcohols and derivatives Hydrocarbon derivatives
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Cyclohexanol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.