[1-Carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium

Details

• Internal ID: 538932f8-1505-4387-a305-6fa4ae0e67ff
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
• IUPAC Name: [1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium
• InChI: InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/p+1
• InChI Key: KDVBLCRQNNLSIV-UHFFFAOYSA-O
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈NO₃+
• Molecular Weight: 224.28 g/mol
• Exact Mass: 224.12866844 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.09
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• [1-carboxy-2-(4-hydroxyphenyl)ethyl]-trimethylazanium

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7526	75.26%
Caco-2	+	0.7404	74.04%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7532	75.32%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8996	89.96%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9483	94.83%
P-glycoprotein inhibitior	-	0.9787	97.87%
P-glycoprotein substrate	-	0.9066	90.66%
CYP3A4 substrate	-	0.7075	70.75%
CYP2C9 substrate	+	0.5910	59.10%
CYP2D6 substrate	-	0.7848	78.48%
CYP3A4 inhibition	-	0.9573	95.73%
CYP2C9 inhibition	-	0.9405	94.05%
CYP2C19 inhibition	-	0.9269	92.69%
CYP2D6 inhibition	-	0.8770	87.70%
CYP1A2 inhibition	-	0.8741	87.41%
CYP2C8 inhibition	-	0.8131	81.31%
CYP inhibitory promiscuity	-	0.9730	97.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7172	71.72%
Carcinogenicity (trinary)	Non-required	0.6900	69.00%
Eye corrosion	-	0.9823	98.23%
Eye irritation	+	0.8377	83.77%
Skin irritation	-	0.7259	72.59%
Skin corrosion	-	0.8810	88.10%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6895	68.95%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.7175	71.75%
skin sensitisation	-	0.8592	85.92%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.7664	76.64%
Acute Oral Toxicity (c)	III	0.5328	53.28%
Estrogen receptor binding	-	0.8259	82.59%
Androgen receptor binding	+	0.6525	65.25%
Thyroid receptor binding	-	0.8300	83.00%
Glucocorticoid receptor binding	-	0.7210	72.10%
Aromatase binding	-	0.6647	66.47%
PPAR gamma	-	0.7405	74.05%
Honey bee toxicity	-	0.9861	98.61%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.7278	72.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.79%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	92.93%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.69%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.21%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.90%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.72%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.58%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.44%	90.24%
CHEMBL1255126	O15151	Protein Mdm4	81.36%	90.20%
CHEMBL1944	P08473	Neprilysin	81.16%	92.63%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.48%	100.00%

Plants that contains it

• Maquira coriacea

Cross-Links

• PubChem: 12877782
• LOTUS: LTS0208175
• wikiData: Q104402110