Nonitol, 1,2,3-trideoxy-4,6:5,7-bis-O-[(4-propylphenylmethylene]-

Mainterm	Nonitol, 1,2,3-trideoxy-4,6:5,7-bis-O-[(4-propylphenylmethylene]-
CAS Reg.No.(or other ID)	882073-43-0
Regnum

From www.fda.gov

2D Structure
CID	58995446
IUPAC Name	1-[8-propyl-2,6-bis(4-propylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
InChI	InChI=1S/C29H40O6/c1-4-7-19-10-14-21(15-11-19)28-32-24(9-6-3)26-27(35-28)25(23(31)18-30)33-29(34-26)22-16-12-20(8-5-2)13-17-22/h10-17,23-31H,4-9,18H2,1-3H3
InChI Key	PIYNPBVOTLQBTC-UHFFFAOYSA-N
Canonical SMILES	CCCC1C2C(C(OC(O2)C3=CC=C(C=C3)CCC)C(CO)O)OC(O1)C4=CC=C(C=C4)CCC
Molecular Formula	C29H40O6
Wikipedia	1,2,3-trideoxy-4,6:5,7-bis-O-((4-propylphenyl)methylene)-nonitol

From Pubchem

Property Name	Property Value
Molecular Weight	484.633
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Complexity	600.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O 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 0 a I E A A A A A A A C R Q A A A G g A A C A A A D B S w m A M y C I A A B g C A A i B C A A A C A A A g A A A I i A A A C I g Z N i K A M R i i c A A l w A E P q A f A 4 P w O Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	77.4
Monoisotopic Mass	484.282
Exact Mass	484.282
XLogP3	None
XLogP3-AA	5.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	35
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	7
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+	0.5071
Human Intestinal Absorption	HIA+	0.9744
Caco-2 Permeability	Caco2-	0.5568
P-glycoprotein Substrate	Substrate	0.6364
P-glycoprotein Inhibitor	Non-inhibitor	0.6975
P-glycoprotein Inhibitor	Non-inhibitor	0.7998
Renal Organic Cation Transporter	Non-inhibitor	0.9373
Distribution
Subcellular localization	Mitochondria	0.5551
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8562
CYP450 2D6 Substrate	Non-substrate	0.8195
CYP450 3A4 Substrate	Non-substrate	0.5541
CYP450 1A2 Inhibitor	Non-inhibitor	0.7532
CYP450 2C9 Inhibitor	Non-inhibitor	0.8536
CYP450 2D6 Inhibitor	Non-inhibitor	0.9277
CYP450 2C19 Inhibitor	Non-inhibitor	0.8685
CYP450 3A4 Inhibitor	Non-inhibitor	0.7576
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8846
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9676
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6602
AMES Toxicity	Non AMES toxic	0.8468
Carcinogens	Non-carcinogens	0.8531
Fish Toxicity	High FHMT	0.6829
Tetrahymena Pyriformis Toxicity	High TPT	0.9966
Honey Bee Toxicity	High HBT	0.5970
Biodegradation	Not ready biodegradable	0.8362
Acute Oral Toxicity	III	0.6668
Carcinogenicity (Three-class)	Non-required	0.6442

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2162	LogS
Caco-2 Permeability	0.2717	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2221	LD50, mol/kg
Fish Toxicity	1.9409	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6661	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Acetals 1,3-dioxanes Primary alcohols Hydrocarbon derivatives Oxacyclic compounds Secondary alcohols 1,2-diols
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Phenylpropane - Meta-dioxane - Secondary alcohol - 1,2-diol - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.