TALL OIL FATTY ACIDS, PHOSPHORYLATED

Mainterm	TALL OIL FATTY ACIDS, PHOSPHORYLATED
CAS Reg.No.(or other ID)	68604-99-9
Regnum	178.3725

From www.fda.gov

2D Structure
CID	6437575
IUPAC Name	(E)-18-phosphonooxyoctadec-10-enoic acid
InChI	InChI=1S/C18H35O6P/c19-18(20)16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-24-25(21,22)23/h1,3H,2,4-17H2,(H,19,20)(H2,21,22,23)/b3-1+
InChI Key	MEIOLAIVIVFAFI-HNQUOIGGSA-N
Canonical SMILES	C(CCCCC(=O)O)CCCC=CCCCCCCCOP(=O)(O)O
Molecular Formula	C18H35O6P

From Pubchem

Property Name	Property Value
Molecular Weight	378.446
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	18
Complexity	391.0
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 A C A A A A x C I Q C D S C I A A A A A g A A A I C A E A A A g A A B I A A Q A A Q A A E g A A I A A O I y K 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 = =
Topological Polar Surface Area	104.0
Monoisotopic Mass	378.217
Exact Mass	378.217
XLogP3	None
XLogP3-AA	4.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8995
Human Intestinal Absorption	HIA-	0.8814
Caco-2 Permeability	Caco2-	0.6672
P-glycoprotein Substrate	Non-substrate	0.6752
P-glycoprotein Inhibitor	Non-inhibitor	0.9277
P-glycoprotein Inhibitor	Non-inhibitor	0.9321
Renal Organic Cation Transporter	Non-inhibitor	0.9301
Distribution
Subcellular localization	Mitochondria	0.8913
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7894
CYP450 2D6 Substrate	Non-substrate	0.8499
CYP450 3A4 Substrate	Non-substrate	0.6444
CYP450 1A2 Inhibitor	Non-inhibitor	0.8815
CYP450 2C9 Inhibitor	Non-inhibitor	0.8877
CYP450 2D6 Inhibitor	Non-inhibitor	0.9070
CYP450 2C19 Inhibitor	Non-inhibitor	0.8660
CYP450 3A4 Inhibitor	Non-inhibitor	0.9332
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9761
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8505
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9000
AMES Toxicity	Non AMES toxic	0.8217
Carcinogens	Non-carcinogens	0.7734
Fish Toxicity	High FHMT	0.9742
Tetrahymena Pyriformis Toxicity	High TPT	0.9761
Honey Bee Toxicity	High HBT	0.7389
Biodegradation	Ready biodegradable	0.5361
Acute Oral Toxicity	III	0.7179
Carcinogenicity (Three-class)	Non-required	0.6110

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.5089	LogS
Caco-2 Permeability	-0.6958	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.0143	LD50, mol/kg
Fish Toxicity	1.6211	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4078	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Long-chain fatty acids
Alternative Parents	Monoalkyl phosphates Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Unsaturated fatty acids Organic oxides Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Long-chain fatty acid - Monoalkyl phosphate - Alkyl phosphate - Unsaturated fatty acid - Phosphoric acid ester - Organic phosphoric acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.