Gaburedin D

Details

• Internal ID: fcd42465-ce8e-4068-99f6-93d456979055
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: 4-[[(2S)-1,1-dihydroxy-3-methylbutan-2-yl]carbamoylamino]butanoic acid
• InChI: InChI=1S/C10H20N2O5/c1-6(2)8(9(15)16)12-10(17)11-5-3-4-7(13)14/h6,8-9,15-16H,3-5H2,1-2H3,(H,13,14)(H2,11,12,17)/t8-/m0/s1
• InChI Key: LONZXPSSYXJXOI-QMMMGPOBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₂₀N₂O₅
• Molecular Weight: 248.28 g/mol
• Exact Mass: 248.13722174 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -0.51
• H-Bond Acceptor: 4
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6632	66.32%
Caco-2	-	0.7369	73.69%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8026	80.26%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9169	91.69%
OATP1B3 inhibitior	+	0.9476	94.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8850	88.50%
P-glycoprotein inhibitior	-	0.9482	94.82%
P-glycoprotein substrate	-	0.6118	61.18%
CYP3A4 substrate	-	0.6024	60.24%
CYP2C9 substrate	+	0.8094	80.94%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.8046	80.46%
CYP2C9 inhibition	-	0.8930	89.30%
CYP2C19 inhibition	-	0.8945	89.45%
CYP2D6 inhibition	-	0.9683	96.83%
CYP1A2 inhibition	-	0.9429	94.29%
CYP2C8 inhibition	-	0.9863	98.63%
CYP inhibitory promiscuity	-	0.9758	97.58%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.7286	72.86%
Eye corrosion	-	0.9774	97.74%
Eye irritation	-	0.9840	98.40%
Skin irritation	-	0.8588	85.88%
Skin corrosion	-	0.9359	93.59%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8144	81.44%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9222	92.22%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.6608	66.08%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7731	77.31%
Acute Oral Toxicity (c)	III	0.5622	56.22%
Estrogen receptor binding	-	0.9398	93.98%
Androgen receptor binding	-	0.8953	89.53%
Thyroid receptor binding	-	0.7164	71.64%
Glucocorticoid receptor binding	-	0.8209	82.09%
Aromatase binding	-	0.8946	89.46%
PPAR gamma	-	0.6943	69.43%
Honey bee toxicity	-	0.9740	97.40%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.8477	84.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.60%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	97.21%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.27%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.47%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.90%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.59%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.19%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.39%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.28%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.75%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.64%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.07%	94.33%
CHEMBL1781	P11387	DNA topoisomerase I	80.80%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684678
• LOTUS: LTS0238592
• wikiData: Q105154828