POLY(ACRYLIC ACID-CO-HYPOPHOSPHITE), SODIUM SALT

Mainterm	POLY(ACRYLIC ACID-CO-HYPOPHOSPHITE), SODIUM SALT
Doc Type	ASP
CAS Reg.No.(or other ID)	71050-62-9
Regnum	173.310

From www.fda.gov

2D Structure
CID	14345805
IUPAC Name	phosphanylformic acid
InChI	InChI=1S/CH3O2P/c2-1(3)4/h4H2,(H,2,3)
InChI Key	MEUIIHOXOWVKNP-UHFFFAOYSA-N
Canonical SMILES	C(=O)(O)P
Molecular Formula	CH3O2P

From Pubchem

Property Name	Property Value
Molecular Weight	78.007
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	33.0
CACTVS Substructure Key Fingerprint	A A A D c Q A A M 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 A g g A C A A Q A A A A A A A A C A A A A g A I A A A A C 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 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	37.3
Monoisotopic Mass	77.987
Exact Mass	77.987
XLogP3	None
XLogP3-AA	-0.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	4
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+	0.9309
Human Intestinal Absorption	HIA+	0.9414
Caco-2 Permeability	Caco2-	0.6421
P-glycoprotein Substrate	Non-substrate	0.8524
P-glycoprotein Inhibitor	Non-inhibitor	0.9883
P-glycoprotein Inhibitor	Non-inhibitor	0.9827
Renal Organic Cation Transporter	Non-inhibitor	0.9479
Distribution
Subcellular localization	Mitochondria	0.7798
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7877
CYP450 2D6 Substrate	Non-substrate	0.9135
CYP450 3A4 Substrate	Non-substrate	0.8281
CYP450 1A2 Inhibitor	Non-inhibitor	0.9220
CYP450 2C9 Inhibitor	Non-inhibitor	0.9143
CYP450 2D6 Inhibitor	Non-inhibitor	0.9620
CYP450 2C19 Inhibitor	Non-inhibitor	0.9619
CYP450 3A4 Inhibitor	Non-inhibitor	0.9741
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9885
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9653
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9828
AMES Toxicity	Non AMES toxic	0.8809
Carcinogens	Non-carcinogens	0.5161
Fish Toxicity	High FHMT	0.6601
Tetrahymena Pyriformis Toxicity	Low TPT	0.7883
Honey Bee Toxicity	High HBT	0.8124
Biodegradation	Ready biodegradable	0.9473
Acute Oral Toxicity	II	0.5714
Carcinogenicity (Three-class)	Non-required	0.7158

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.1607	LogS
Caco-2 Permeability	0.7161	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1027	LD50, mol/kg
Fish Toxicity	2.6833	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.9129	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic carbonic acids and derivatives
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Organic carbonic acids and derivatives
Alternative Parents	Organic oxides Organooxygen compounds Hydrocarbon derivatives Organophosphorus compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Carbonic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof.