[(2S,4E,6E,11E)-12-pyridin-3-yldodeca-4,6,11-trien-2-yl] acetate

Details

• Internal ID: 3b80aa92-a12b-4ee4-bd60-abf182713089
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: [(2S,4E,6E,11E)-12-pyridin-3-yldodeca-4,6,11-trien-2-yl] acetate
• InChI: InChI=1S/C19H25NO2/c1-17(22-18(2)21)12-9-7-5-3-4-6-8-10-13-19-14-11-15-20-16-19/h3,5,7,9-11,13-17H,4,6,8,12H2,1-2H3/b5-3+,9-7+,13-10+/t17-/m0/s1
• InChI Key: LWASYDCNCSRSLB-UFVAJUMDSA-N
• Popularity: 3 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: 4.50
• Atomic LogP (AlogP): 4.72
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.5562	55.62%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5434	54.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8690	86.90%
OATP1B3 inhibitior	+	0.9404	94.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9402	94.02%
P-glycoprotein inhibitior	-	0.6764	67.64%
P-glycoprotein substrate	-	0.7616	76.16%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6171	61.71%
CYP2D6 substrate	-	0.8738	87.38%
CYP3A4 inhibition	-	0.6450	64.50%
CYP2C9 inhibition	-	0.7249	72.49%
CYP2C19 inhibition	-	0.6031	60.31%
CYP2D6 inhibition	-	0.8687	86.87%
CYP1A2 inhibition	+	0.5873	58.73%
CYP2C8 inhibition	+	0.4477	44.77%
CYP inhibitory promiscuity	+	0.5312	53.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7428	74.28%
Carcinogenicity (trinary)	Non-required	0.5599	55.99%
Eye corrosion	-	0.8944	89.44%
Eye irritation	-	0.9155	91.55%
Skin irritation	+	0.5387	53.87%
Skin corrosion	-	0.9562	95.62%
Ames mutagenesis	-	0.6791	67.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.8080	80.80%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.5484	54.84%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6377	63.77%
Acute Oral Toxicity (c)	III	0.7291	72.91%
Estrogen receptor binding	+	0.5914	59.14%
Androgen receptor binding	-	0.6715	67.15%
Thyroid receptor binding	+	0.5182	51.82%
Glucocorticoid receptor binding	+	0.5892	58.92%
Aromatase binding	+	0.6952	69.52%
PPAR gamma	+	0.5556	55.56%
Honey bee toxicity	-	0.9115	91.15%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	-	0.7387	73.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.57%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.70%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.35%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.93%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.87%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.21%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.91%	97.21%
CHEMBL255	P29275	Adenosine A2b receptor	83.35%	98.59%
CHEMBL1951	P21397	Monoamine oxidase A	81.73%	91.49%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10357395
• LOTUS: LTS0092074
• wikiData: Q104402081