Eicosapentaenoic acid is 205

From www.fda.gov

2D Structure
CID	135002
IUPAC Name	icosa-2,4,6,8,10-pentaenoic acid
InChI	InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h10-19H,2-9H2,1H3,(H,21,22)
InChI Key	SBHCLVQMTBWHCD-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC=CC=CC=CC=CC=CC(=O)O
Molecular Formula	C20H30O2

From Pubchem

Property Name	Property Value
Molecular Weight	302.458
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	13
Complexity	398.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 M 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 G g A A C A A A C A C A g A A C C A A A A g C I A C D S C A A A A A A g A A A I C A A A A E g I B A I A A Q A A E A A A g A A I k Y M A g 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 = =
Topological Polar Surface Area	37.3
Monoisotopic Mass	302.225
Exact Mass	302.225
XLogP3	None
XLogP3-AA	7.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	5
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9606
Human Intestinal Absorption	HIA+	0.9950
Caco-2 Permeability	Caco2+	0.8277
P-glycoprotein Substrate	Non-substrate	0.6838
P-glycoprotein Inhibitor	Non-inhibitor	0.9621
P-glycoprotein Inhibitor	Non-inhibitor	0.7993
Renal Organic Cation Transporter	Non-inhibitor	0.9178
Distribution
Subcellular localization	Plasma membrane	0.7737
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7658
CYP450 2D6 Substrate	Non-substrate	0.9073
CYP450 3A4 Substrate	Non-substrate	0.7346
CYP450 1A2 Inhibitor	Inhibitor	0.6502
CYP450 2C9 Inhibitor	Non-inhibitor	0.9235
CYP450 2D6 Inhibitor	Non-inhibitor	0.9511
CYP450 2C19 Inhibitor	Non-inhibitor	0.9581
CYP450 3A4 Inhibitor	Non-inhibitor	0.9648
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9282
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8904
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9398
AMES Toxicity	Non AMES toxic	0.9767
Carcinogens	Carcinogens	0.5000
Fish Toxicity	High FHMT	0.9761
Tetrahymena Pyriformis Toxicity	High TPT	0.9989
Honey Bee Toxicity	High HBT	0.7421
Biodegradation	Ready biodegradable	0.8349
Acute Oral Toxicity	III	0.8704
Carcinogenicity (Three-class)	Non-required	0.6843

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6198	LogS
Caco-2 Permeability	1.2731	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8190	LD50, mol/kg
Fish Toxicity	0.7741	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8241	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	Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Straight chain fatty acids Unsaturated fatty acids Organic oxides Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Long-chain fatty acid - Unsaturated fatty acid - Straight chain fatty acid - 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.