Thr-Thr

Details

• Internal ID: ac793f8d-8109-4853-a314-c8ad4f72e72c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
• InChI: InChI=1S/C8H16N2O5/c1-3(11)5(9)7(13)10-6(4(2)12)8(14)15/h3-6,11-12H,9H2,1-2H3,(H,10,13)(H,14,15)/t3-,4-,5+,6+/m1/s1
• InChI Key: DSGIVWSDDRDJIO-ZXXMMSQZSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆N₂O₅
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.10592162 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: -4.50
• Atomic LogP (AlogP): -2.36
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

• Thr-Thr
• Threoninyl-Threonine
• H-Thr-Thr-OH
• L-Thr-L-Thr
• H-L-Thr-L-Thr-OH
• SCHEMBL7218624
• CHEBI:73665
• DSGIVWSDDRDJIO-ZXXMMSQZSA-N
• Q27143836
• T-T

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5217	52.17%
Caco-2	-	0.8969	89.69%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6812	68.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9681	96.81%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9616	96.16%
P-glycoprotein inhibitior	-	0.9529	95.29%
P-glycoprotein substrate	-	0.8959	89.59%
CYP3A4 substrate	-	0.7057	70.57%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.7953	79.53%
CYP3A4 inhibition	-	0.9030	90.30%
CYP2C9 inhibition	-	0.9507	95.07%
CYP2C19 inhibition	-	0.9546	95.46%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	-	0.9250	92.50%
CYP2C8 inhibition	-	0.9895	98.95%
CYP inhibitory promiscuity	-	0.9931	99.31%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.6903	69.03%
Carcinogenicity (trinary)	Non-required	0.7221	72.21%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8624	86.24%
Skin irritation	-	0.7729	77.29%
Skin corrosion	-	0.9834	98.34%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7589	75.89%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.9653	96.53%
Respiratory toxicity	-	0.7333	73.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4785	47.85%
Acute Oral Toxicity (c)	III	0.6661	66.61%
Estrogen receptor binding	-	0.8258	82.58%
Androgen receptor binding	-	0.8576	85.76%
Thyroid receptor binding	-	0.6110	61.10%
Glucocorticoid receptor binding	-	0.6704	67.04%
Aromatase binding	-	0.7706	77.06%
PPAR gamma	-	0.7570	75.70%
Honey bee toxicity	-	0.9736	97.36%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.9600	96.00%
Fish aquatic toxicity	-	0.8738	87.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.66%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.16%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.23%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.90%	85.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.62%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.12%	92.29%
CHEMBL3308	P55212	Caspase-6	83.82%	97.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.70%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	82.68%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.53%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.17%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.74%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11321969
• LOTUS: LTS0253250
• wikiData: Q27143836