Undecyl formate

Details

• Internal ID: e9ca1f3e-0461-497c-9111-0fcb58912294
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: undecyl formate
• SMILES (Canonical): CCCCCCCCCCCOC=O
• SMILES (Isomeric): CCCCCCCCCCCOC=O
• InChI: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13/h12H,2-11H2,1H3
• InChI Key: OASFNORBKVGDRW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.32 g/mol
• Exact Mass: 200.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

• 1-Undecanol, formate
• 5454-24-0
• 1-undecyl formate
• NSC23053
• formic acid undecyl ester
• Formic acid, undecyl ester
• SCHEMBL157307
• DTXSID30281789
• OASFNORBKVGDRW-UHFFFAOYSA-N
• NSC-23053

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9971	99.71%
Caco-2	+	0.8283	82.83%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5398	53.98%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9175	91.75%
OATP1B3 inhibitior	+	0.9100	91.00%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5896	58.96%
P-glycoprotein inhibitior	-	0.9586	95.86%
P-glycoprotein substrate	-	0.9502	95.02%
CYP3A4 substrate	-	0.6196	61.96%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8208	82.08%
CYP3A4 inhibition	-	0.9634	96.34%
CYP2C9 inhibition	-	0.9141	91.41%
CYP2C19 inhibition	-	0.9136	91.36%
CYP2D6 inhibition	-	0.9315	93.15%
CYP1A2 inhibition	+	0.6180	61.80%
CYP2C8 inhibition	-	0.9014	90.14%
CYP inhibitory promiscuity	-	0.8605	86.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.6256	62.56%
Eye corrosion	+	0.9925	99.25%
Eye irritation	+	0.9797	97.97%
Skin irritation	+	0.6473	64.73%
Skin corrosion	-	0.9844	98.44%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3717	37.17%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5933	59.33%
skin sensitisation	+	0.5842	58.42%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9594	95.94%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.7543	75.43%
Acute Oral Toxicity (c)	III	0.8402	84.02%
Estrogen receptor binding	-	0.7400	74.00%
Androgen receptor binding	-	0.7509	75.09%
Thyroid receptor binding	+	0.6118	61.18%
Glucocorticoid receptor binding	-	0.6313	63.13%
Aromatase binding	-	0.7392	73.92%
PPAR gamma	-	0.6376	63.76%
Honey bee toxicity	-	0.9653	96.53%
Biodegradation	+	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7253	72.53%
Fish aquatic toxicity	+	0.9425	94.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.53%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.70%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.66%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.78%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	89.27%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.88%	96.09%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.59%	85.94%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.85%	91.81%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.04%	90.24%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.08%	92.86%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.97%	80.78%
CHEMBL2885	P07451	Carbonic anhydrase III	81.86%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	81.52%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	80.22%	93.31%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.21%	86.67%

Plants that contains it

• Hypericum japonicum

Cross-Links

• PubChem: 229382
• NPASS: NPC213508