[(2E,4E,6E)-12-pyridin-3-yldodeca-2,4,6-trienyl] acetate

Details

• Internal ID: 69578931-c1e5-4019-addc-31f9577dd232
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: [(2E,4E,6E)-12-pyridin-3-yldodeca-2,4,6-trienyl] acetate
• InChI: InChI=1S/C19H25NO2/c1-18(21)22-16-11-9-7-5-3-2-4-6-8-10-13-19-14-12-15-20-17-19/h2-3,5,7,9,11-12,14-15,17H,4,6,8,10,13,16H2,1H3/b3-2+,7-5+,11-9+
• InChI Key: UPHLXKFOTYBZRJ-XEOPAAFESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅NO₂
• Molecular Weight: 299.40 g/mol
• Exact Mass: 299.188529040 g/mol
• Topological Polar Surface Area (TPSA): 39.20 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.42
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7219	72.19%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6670	66.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8283	82.83%
P-glycoprotein inhibitior	-	0.6897	68.97%
P-glycoprotein substrate	-	0.8328	83.28%
CYP3A4 substrate	+	0.5218	52.18%
CYP2C9 substrate	-	0.6171	61.71%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	-	0.6476	64.76%
CYP2C9 inhibition	+	0.5967	59.67%
CYP2C19 inhibition	+	0.5221	52.21%
CYP2D6 inhibition	-	0.7990	79.90%
CYP1A2 inhibition	+	0.6338	63.38%
CYP2C8 inhibition	+	0.6030	60.30%
CYP inhibitory promiscuity	+	0.5993	59.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.6735	67.35%
Eye corrosion	-	0.7953	79.53%
Eye irritation	-	0.6789	67.89%
Skin irritation	+	0.6306	63.06%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8546	85.46%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.5857	58.57%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.6232	62.32%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6128	61.28%
Acute Oral Toxicity (c)	III	0.7318	73.18%
Estrogen receptor binding	+	0.7181	71.81%
Androgen receptor binding	-	0.7395	73.95%
Thyroid receptor binding	-	0.6065	60.65%
Glucocorticoid receptor binding	-	0.5470	54.70%
Aromatase binding	-	0.5289	52.89%
PPAR gamma	-	0.7223	72.23%
Honey bee toxicity	-	0.9264	92.64%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5737	57.37%
Fish aquatic toxicity	+	0.8474	84.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.41%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.50%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.40%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.82%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.70%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.25%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.28%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.55%	95.50%
CHEMBL255	P29275	Adenosine A2b receptor	82.18%	98.59%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.54%	92.95%
CHEMBL1951	P21397	Monoamine oxidase A	80.65%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9994927
• LOTUS: LTS0001744
• wikiData: Q105276808