Dodecanoyl monoethanol

Details

• Internal ID: db73e414-e1d7-483a-9363-053cde31436c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 1-hydroxytetradecan-3-one
• SMILES (Canonical): CCCCCCCCCCCC(=O)CCO
• SMILES (Isomeric): CCCCCCCCCCCC(=O)CCO
• InChI: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h15H,2-13H2,1H3
• InChI Key: UBCVTAPCCQRPJS-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₈O₂
• Molecular Weight: 228.37 g/mol
• Exact Mass: 228.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.86
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

• CHEMBL453487
• SCHEMBL3206178

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.8438	84.38%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5658	56.58%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.8983	89.83%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6257	62.57%
P-glycoprotein inhibitior	-	0.9490	94.90%
P-glycoprotein substrate	-	0.9246	92.46%
CYP3A4 substrate	-	0.6979	69.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7863	78.63%
CYP3A4 inhibition	-	0.9252	92.52%
CYP2C9 inhibition	-	0.8876	88.76%
CYP2C19 inhibition	-	0.8833	88.33%
CYP2D6 inhibition	-	0.8771	87.71%
CYP1A2 inhibition	+	0.5606	56.06%
CYP2C8 inhibition	-	0.9524	95.24%
CYP inhibitory promiscuity	-	0.8968	89.68%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.7390	73.90%
Eye corrosion	+	0.7361	73.61%
Eye irritation	+	0.9919	99.19%
Skin irritation	+	0.6522	65.22%
Skin corrosion	-	0.9233	92.33%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4260	42.60%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6032	60.32%
skin sensitisation	+	0.4735	47.35%
Respiratory toxicity	-	0.9111	91.11%
Reproductive toxicity	-	0.8887	88.87%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5892	58.92%
Acute Oral Toxicity (c)	III	0.5593	55.93%
Estrogen receptor binding	-	0.8933	89.33%
Androgen receptor binding	-	0.8898	88.98%
Thyroid receptor binding	-	0.6195	61.95%
Glucocorticoid receptor binding	-	0.8129	81.29%
Aromatase binding	-	0.8528	85.28%
PPAR gamma	+	0.5259	52.59%
Honey bee toxicity	-	0.9938	99.38%
Biodegradation	+	1.0000	100.00%
Crustacea aquatic toxicity	+	0.7022	70.22%
Fish aquatic toxicity	-	0.5248	52.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	94.53%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.39%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.07%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.03%	97.29%
CHEMBL2581	P07339	Cathepsin D	92.02%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.36%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.94%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	84.98%	87.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.69%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.23%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.03%	96.95%
CHEMBL299	P17252	Protein kinase C alpha	83.87%	98.03%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.76%	100.00%

Plants that contains it

• Cochlospermum tinctorium

Cross-Links

• PubChem: 21588211
• LOTUS: LTS0179646
• wikiData: Q105269223