1,5,5,9-TETRAMETHYL-13-OXATRICYCLO(8.3.0.0(4,9))TRIDECANE

Mainterm	1,5,5,9-TETRAMETHYL-13-OXATRICYCLO(8.3.0.0(4,9))TRIDECANE
Doc Type	ASP
CAS Reg.No.(or other ID)	6790-58-5
Regnum

From www.fda.gov

2D Structure
CID	10857465
IUPAC Name	(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
InChI	InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1
InChI Key	YPZUZOLGGMJZJO-LQKXBSAESA-N
Canonical SMILES	CC1(CCCC2(C1CCC3(C2CCO3)C)C)C
Molecular Formula	C16H28O
Wikipedia	ambroxan

From Pubchem

Property Name	Property Value
Molecular Weight	236.399
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Complexity	322.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 I A A A A A A A A A A A A A A A A A A A A S A A A A A w Y A A A A A A A A E j A A A A A G g A A A A A A D 0 S g g A I C A A A A B 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 A A A I A A A A C A A A E A A A A A A G A w P A P g A A A A A A A A A D A A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area	9.2
Monoisotopic Mass	236.214
Exact Mass	236.214
XLogP3	None
XLogP3-AA	4.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
Defined Atom Stereocenter Count	4
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+	0.9868
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6849
P-glycoprotein Substrate	Substrate	0.5115
P-glycoprotein Inhibitor	Non-inhibitor	0.6297
P-glycoprotein Inhibitor	Inhibitor	0.7764
Renal Organic Cation Transporter	Non-inhibitor	0.6607
Distribution
Subcellular localization	Lysosome	0.4426
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8041
CYP450 2D6 Substrate	Non-substrate	0.7652
CYP450 3A4 Substrate	Substrate	0.6627
CYP450 1A2 Inhibitor	Non-inhibitor	0.8075
CYP450 2C9 Inhibitor	Non-inhibitor	0.6488
CYP450 2D6 Inhibitor	Non-inhibitor	0.9192
CYP450 2C19 Inhibitor	Inhibitor	0.5693
CYP450 3A4 Inhibitor	Non-inhibitor	0.9360
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7931
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9004
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5883
AMES Toxicity	Non AMES toxic	0.9575
Carcinogens	Non-carcinogens	0.8116
Fish Toxicity	High FHMT	0.8849
Tetrahymena Pyriformis Toxicity	High TPT	0.9370
Honey Bee Toxicity	High HBT	0.7874
Biodegradation	Not ready biodegradable	0.9548
Acute Oral Toxicity	III	0.8160
Carcinogenicity (Three-class)	Non-required	0.5560

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3163	LogS
Caco-2 Permeability	1.5907	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7825	LD50, mol/kg
Fish Toxicity	1.0641	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9423	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Naphthofurans
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Naphthofurans
Alternative Parents	Oxacyclic compounds Hydrocarbon derivatives Dialkyl ethers
Molecular Framework	Aliphatic heteropolycyclic compounds
Substituents	Naphthofuran - Tetrahydrofuran - Oxacycle - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as naphthofurans. These are compounds containing a furan ring fused to a naphthalene moiety. Furan is a 5 membered- ring aromatic ring with four carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.