MONO- AND BIS-(OCTADECYLDIETHYLENE OXIDE) PHOSPHATE

Mainterm	MONO- AND BIS-(OCTADECYLDIETHYLENE OXIDE) PHOSPHATE
CAS Reg.No.(or other ID)	62362-49-6
Regnum	177.1200

From www.fda.gov

2D Structure
CID	13783981
IUPAC Name	2-octadecoxyethyl dihydrogen phosphate
InChI	InChI=1S/C20H43O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-25-26(21,22)23/h2-20H2,1H3,(H2,21,22,23)
InChI Key	JOIFGFCERYSPEC-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCOCCOP(=O)(O)O
Molecular Formula	C20H43O5P

From Pubchem

Property Name	Property Value
Molecular Weight	394.533
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	21
Complexity	319.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 O A 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 A A A A A A A A A A A A A A A G g A A C C A A C A C g g A I C A A A A B R A A Q A A A A I A A A A A A A A A A A A A A A A A B A A I A A A A C A A A E A A A C A A G A w K 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 A A A = =
Topological Polar Surface Area	76.0
Monoisotopic Mass	394.285
Exact Mass	394.285
XLogP3	None
XLogP3-AA	7.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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+	0.8894
Human Intestinal Absorption	HIA+	0.5606
Caco-2 Permeability	Caco2-	0.5834
P-glycoprotein Substrate	Substrate	0.5851
P-glycoprotein Inhibitor	Non-inhibitor	0.8186
P-glycoprotein Inhibitor	Non-inhibitor	0.9474
Renal Organic Cation Transporter	Non-inhibitor	0.8973
Distribution
Subcellular localization	Mitochondria	0.6838
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7992
CYP450 2D6 Substrate	Non-substrate	0.8192
CYP450 3A4 Substrate	Non-substrate	0.5766
CYP450 1A2 Inhibitor	Non-inhibitor	0.8655
CYP450 2C9 Inhibitor	Non-inhibitor	0.8527
CYP450 2D6 Inhibitor	Non-inhibitor	0.9044
CYP450 2C19 Inhibitor	Non-inhibitor	0.8231
CYP450 3A4 Inhibitor	Non-inhibitor	0.9370
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9531
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7881
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6551
AMES Toxicity	Non AMES toxic	0.8365
Carcinogens	Non-carcinogens	0.6350
Fish Toxicity	High FHMT	0.8346
Tetrahymena Pyriformis Toxicity	High TPT	0.9396
Honey Bee Toxicity	High HBT	0.6866
Biodegradation	Not ready biodegradable	0.7490
Acute Oral Toxicity	III	0.6352
Carcinogenicity (Three-class)	Non-required	0.6066

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3152	LogS
Caco-2 Permeability	-0.2936	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7414	LD50, mol/kg
Fish Toxicity	2.0748	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1853	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic phosphoric acids and derivatives
Subclass	Phosphate esters
Intermediate Tree Nodes	Alkyl phosphates
Direct Parent	Monoalkyl phosphates
Alternative Parents	Organic oxides Hydrocarbon derivatives Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Monoalkyl phosphate - Ether - Dialkyl ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as monoalkyl phosphates. These are organic compounds containing a phosphate group that is linked to exactly one alkyl chain.