ALPHADIM 90 NLK

From www.fda.gov

2D Structure
CID	3681
IUPAC Name	3-octadecoxypropane-1,2-diol
InChI	InChI=1S/C21H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-20-21(23)19-22/h21-23H,2-20H2,1H3
InChI Key	OGBUMNBNEWYMNJ-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCOCC(CO)O
Molecular Formula	C21H44O3
Wikipedia	batilol

From Pubchem

Property Name	Property Value
Molecular Weight	344.58
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	20
Complexity	221.0
CACTVS Substructure Key Fingerprint	A A A D c f 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 B S g g A I C A A A A B g 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 B E A I A A A A C Q A A F A A A D 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	49.7
Monoisotopic Mass	344.329
Exact Mass	344.329
XLogP3	None
XLogP3-AA	7.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.6856
Human Intestinal Absorption	HIA+	0.9888
Caco-2 Permeability	Caco2-	0.5387
P-glycoprotein Substrate	Substrate	0.7017
P-glycoprotein Inhibitor	Non-inhibitor	0.7199
P-glycoprotein Inhibitor	Non-inhibitor	0.6979
Renal Organic Cation Transporter	Non-inhibitor	0.8789
Distribution
Subcellular localization	Mitochondria	0.5769
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8720
CYP450 2D6 Substrate	Non-substrate	0.7796
CYP450 3A4 Substrate	Non-substrate	0.6683
CYP450 1A2 Inhibitor	Non-inhibitor	0.6276
CYP450 2C9 Inhibitor	Non-inhibitor	0.8689
CYP450 2D6 Inhibitor	Non-inhibitor	0.8965
CYP450 2C19 Inhibitor	Non-inhibitor	0.8134
CYP450 3A4 Inhibitor	Non-inhibitor	0.8677
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9585
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8696
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.5343
AMES Toxicity	Non AMES toxic	0.8907
Carcinogens	Non-carcinogens	0.7147
Fish Toxicity	High FHMT	0.5841
Tetrahymena Pyriformis Toxicity	High TPT	0.8295
Honey Bee Toxicity	High HBT	0.6290
Biodegradation	Ready biodegradable	0.8156
Acute Oral Toxicity	IV	0.6774
Carcinogenicity (Three-class)	Non-required	0.6851

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0968	LogS
Caco-2 Permeability	0.4623	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2010	LD50, mol/kg
Fish Toxicity	3.0766	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2818	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids
Subclass	Monoradylglycerols
Intermediate Tree Nodes	Not available
Direct Parent	Monoalkylglycerols
Alternative Parents	1-O-alkylglycerols Primary alcohols Hydrocarbon derivatives Glycerol ethers Secondary alcohols 1,2-diols Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Monoalkylglycerol - 1-o-alkylglycerol - Glycerol ether - Secondary alcohol - 1,2-diol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as monoalkylglycerols. These are glycerolipids containing exactly one aliphatic chain linked to the glycerol moiety. This chain is the only one linked to the glycerol.