Aza-l-tyrosine

Details

• Internal ID: 6499e83d-609f-4ba3-8d89-85f99ab95434
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: amino-[(4-hydroxyphenyl)methyl]carbamic acid
• InChI: InChI=1S/C8H10N2O3/c9-10(8(12)13)5-6-1-3-7(11)4-2-6/h1-4,11H,5,9H2,(H,12,13)
• InChI Key: SVXZZGRJBIUMIW-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀N₂O₃
• Molecular Weight: 182.18 g/mol
• Exact Mass: 182.06914219 g/mol
• Topological Polar Surface Area (TPSA): 86.80 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9771	97.71%
Caco-2	+	0.7216	72.16%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8138	81.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8945	89.45%
P-glycoprotein inhibitior	-	0.9940	99.40%
P-glycoprotein substrate	-	0.9482	94.82%
CYP3A4 substrate	-	0.7194	71.94%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.7131	71.31%
CYP3A4 inhibition	-	0.8321	83.21%
CYP2C9 inhibition	-	0.9457	94.57%
CYP2C19 inhibition	-	0.8833	88.33%
CYP2D6 inhibition	-	0.9130	91.30%
CYP1A2 inhibition	-	0.7044	70.44%
CYP2C8 inhibition	-	0.7516	75.16%
CYP inhibitory promiscuity	-	0.9758	97.58%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5232	52.32%
Carcinogenicity (trinary)	Non-required	0.5754	57.54%
Eye corrosion	-	0.9851	98.51%
Eye irritation	+	0.7733	77.33%
Skin irritation	-	0.7165	71.65%
Skin corrosion	-	0.9457	94.57%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8996	89.96%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7919	79.19%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6490	64.90%
Acute Oral Toxicity (c)	III	0.6083	60.83%
Estrogen receptor binding	-	0.9207	92.07%
Androgen receptor binding	-	0.6130	61.30%
Thyroid receptor binding	-	0.8290	82.90%
Glucocorticoid receptor binding	-	0.6824	68.24%
Aromatase binding	-	0.8229	82.29%
PPAR gamma	-	0.6934	69.34%
Honey bee toxicity	-	0.9541	95.41%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.7168	71.68%

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	93.23%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.96%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.89%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.89%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.96%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.72%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.36%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.05%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53628439
• LOTUS: LTS0033062
• wikiData: Q105262526