CID 10062883

Details

• Internal ID: 1e5bc253-58e1-4de5-ab60-312180f98a96
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2-(4-methoxy-2-non-8-enylpyridin-1-ium-1-yl)acetic acid
• SMILES (Canonical): COC1=CC(=[N+](C=C1)CC(=O)O)CCCCCCCC=C
• SMILES (Isomeric): COC1=CC(=[N+](C=C1)CC(=O)O)CCCCCCCC=C
• InChI: InChI=1S/C17H25NO3/c1-3-4-5-6-7-8-9-10-15-13-16(21-2)11-12-18(15)14-17(19)20/h3,11-13H,1,4-10,14H2,2H3/p+1
• InChI Key: ZIWFPGDHJIFGNS-UHFFFAOYSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆NO₃+
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.19126869 g/mol
• Topological Polar Surface Area (TPSA): 50.40 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

• 2-(4-methoxy-2-non-8-enylpyridin-1-ium-1-yl)acetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8381	83.81%
Caco-2	+	0.5361	53.61%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9083	90.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.8169	81.69%
P-glycoprotein inhibitior	-	0.7876	78.76%
P-glycoprotein substrate	-	0.7753	77.53%
CYP3A4 substrate	+	0.5216	52.16%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8477	84.77%
CYP3A4 inhibition	-	0.9357	93.57%
CYP2C9 inhibition	-	0.9091	90.91%
CYP2C19 inhibition	-	0.8890	88.90%
CYP2D6 inhibition	-	0.6771	67.71%
CYP1A2 inhibition	-	0.8670	86.70%
CYP2C8 inhibition	-	0.5742	57.42%
CYP inhibitory promiscuity	-	0.8102	81.02%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6236	62.36%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.7392	73.92%
Skin irritation	-	0.7348	73.48%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7354	73.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7172	71.72%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.8642	86.42%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7339	73.39%
Acute Oral Toxicity (c)	III	0.7002	70.02%
Estrogen receptor binding	+	0.7631	76.31%
Androgen receptor binding	+	0.5562	55.62%
Thyroid receptor binding	+	0.6376	63.76%
Glucocorticoid receptor binding	+	0.7503	75.03%
Aromatase binding	+	0.6392	63.92%
PPAR gamma	+	0.6685	66.85%
Honey bee toxicity	-	0.9059	90.59%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.5302	53.02%

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	97.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.80%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.56%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.29%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.11%	96.00%
CHEMBL4208	P20618	Proteasome component C5	88.33%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.90%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.33%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.33%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10062883
• LOTUS: LTS0180268
• wikiData: Q105377609