2-amino-3-(3-amino-1H-inden-2-yl)propanoic acid

Details

• Internal ID: 9f18753b-3bb5-4ecb-a3f2-acff45196412
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 2-amino-3-(3-amino-1H-inden-2-yl)propanoic acid
• SMILES (Canonical): C1C2=CC=CC=C2C(=C1CC(C(=O)O)N)N
• SMILES (Isomeric): C1C2=CC=CC=C2C(=C1CC(C(=O)O)N)N
• InChI: InChI=1S/C12H14N2O2/c13-10(12(15)16)6-8-5-7-3-1-2-4-9(7)11(8)14/h1-4,10H,5-6,13-14H2,(H,15,16)
• InChI Key: UYLQQLFZMHTMCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₂O₂
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.105527694 g/mol
• Topological Polar Surface Area (TPSA): 89.30 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): 0.71
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	-	0.6911	69.11%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4113	41.13%
OATP2B1 inhibitior	-	0.8626	86.26%
OATP1B1 inhibitior	+	0.9393	93.93%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5537	55.37%
P-glycoprotein inhibitior	-	0.9827	98.27%
P-glycoprotein substrate	-	0.8837	88.37%
CYP3A4 substrate	-	0.6847	68.47%
CYP2C9 substrate	-	0.6091	60.91%
CYP2D6 substrate	-	0.7280	72.80%
CYP3A4 inhibition	-	0.9225	92.25%
CYP2C9 inhibition	-	0.8128	81.28%
CYP2C19 inhibition	-	0.8833	88.33%
CYP2D6 inhibition	-	0.8539	85.39%
CYP1A2 inhibition	-	0.6199	61.99%
CYP2C8 inhibition	-	0.9027	90.27%
CYP inhibitory promiscuity	-	0.6982	69.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.7140	71.40%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.7675	76.75%
Skin corrosion	-	0.9244	92.44%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7646	76.46%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5593	55.93%
skin sensitisation	-	0.7366	73.66%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6521	65.21%
Acute Oral Toxicity (c)	III	0.4946	49.46%
Estrogen receptor binding	-	0.6987	69.87%
Androgen receptor binding	-	0.5835	58.35%
Thyroid receptor binding	-	0.6556	65.56%
Glucocorticoid receptor binding	+	0.5898	58.98%
Aromatase binding	+	0.5407	54.07%
PPAR gamma	+	0.7072	70.72%
Honey bee toxicity	-	0.9002	90.02%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9076	90.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.46%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.17%	83.82%
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.20%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.68%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.63%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.89%	96.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.54%	90.24%

Plants that contains it

• Cycas revoluta

Cross-Links

• PubChem: 101417078
• LOTUS: LTS0209098
• wikiData: Q105281641