gamma-Acetyldiaminobutyric acid

Details

• Internal ID: 098996fb-bb32-4c4d-8d6e-834279c4f98d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2,2-diamino-5-oxohexanoic acid
• SMILES (Canonical): CC(=O)CCC(C(=O)O)(N)N
• SMILES (Isomeric): CC(=O)CCC(C(=O)O)(N)N
• InChI: InChI=1S/C6H12N2O3/c1-4(9)2-3-6(7,8)5(10)11/h2-3,7-8H2,1H3,(H,10,11)
• InChI Key: KXKQHJVZECGDCE-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₂N₂O₃
• Molecular Weight: 160.17 g/mol
• Exact Mass: 160.08479225 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -0.95
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• SCHEMBL1332802

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9018	90.18%
Caco-2	-	0.8067	80.67%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5037	50.37%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9597	95.97%
OATP1B3 inhibitior	+	0.9520	95.20%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9596	95.96%
P-glycoprotein inhibitior	-	0.9889	98.89%
P-glycoprotein substrate	-	0.9640	96.40%
CYP3A4 substrate	-	0.7123	71.23%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.8375	83.75%
CYP2C9 inhibition	-	0.9105	91.05%
CYP2C19 inhibition	-	0.9041	90.41%
CYP2D6 inhibition	-	0.9309	93.09%
CYP1A2 inhibition	-	0.8368	83.68%
CYP2C8 inhibition	-	0.9810	98.10%
CYP inhibitory promiscuity	-	0.9842	98.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8011	80.11%
Carcinogenicity (trinary)	Non-required	0.7380	73.80%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.7737	77.37%
Skin corrosion	-	0.6162	61.62%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9046	90.46%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5576	55.76%
skin sensitisation	-	0.8704	87.04%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5754	57.54%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6917	69.17%
Acute Oral Toxicity (c)	III	0.6508	65.08%
Estrogen receptor binding	-	0.9255	92.55%
Androgen receptor binding	-	0.8481	84.81%
Thyroid receptor binding	-	0.9049	90.49%
Glucocorticoid receptor binding	-	0.8464	84.64%
Aromatase binding	-	0.8693	86.93%
PPAR gamma	-	0.8155	81.55%
Honey bee toxicity	-	0.9722	97.22%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.8573	85.73%

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	95.75%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.04%	85.14%
CHEMBL2581	P07339	Cathepsin D	84.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%

Plants that contains it

• Acaciella angustissima

Cross-Links

• PubChem: 22138199
• LOTUS: LTS0222367
• wikiData: Q105147377