(2S)-2-(15N)azanyl-4,4,4-trideuterio-3-methylbutanoic acid

Details

• Internal ID: 1b4d62ad-8281-4abd-adb1-c857d72228ec
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Valine and derivatives
• IUPAC Name: (2S)-2-(15N)azanyl-4,4,4-trideuterio-3-methylbutanoic acid
• SMILES (Canonical): CC(C)C(C(=O)O)N
• SMILES (Isomeric): [2H]C([2H])([2H])C(C)[C@@H](C(=O)O)[15NH2]
• InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/i1D3,6+1/t3?,4-
• InChI Key: KZSNJWFQEVHDMF-XFILSWFESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NO₂
• Molecular Weight: 121.16 g/mol
• Exact Mass: 121.094843726 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): 0.05
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9819	98.19%
Caco-2	-	0.9109	91.09%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.6622	66.22%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.9544	95.44%
OATP1B3 inhibitior	+	0.9569	95.69%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9446	94.46%
P-glycoprotein inhibitior	-	0.9805	98.05%
P-glycoprotein substrate	-	0.9545	95.45%
CYP3A4 substrate	-	0.7292	72.92%
CYP2C9 substrate	+	0.6395	63.95%
CYP2D6 substrate	-	0.8289	82.89%
CYP3A4 inhibition	-	0.9210	92.10%
CYP2C9 inhibition	-	0.9553	95.53%
CYP2C19 inhibition	-	0.9657	96.57%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.7602	76.02%
CYP2C8 inhibition	-	0.9901	99.01%
CYP inhibitory promiscuity	-	0.9901	99.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5026	50.26%
Carcinogenicity (trinary)	Non-required	0.6988	69.88%
Eye corrosion	-	0.8911	89.11%
Eye irritation	-	0.7388	73.88%
Skin irritation	-	0.5535	55.35%
Skin corrosion	-	0.5582	55.82%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8613	86.13%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.9672	96.72%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6319	63.19%
Acute Oral Toxicity (c)	III	0.6654	66.54%
Estrogen receptor binding	-	0.7785	77.85%
Androgen receptor binding	-	0.8929	89.29%
Thyroid receptor binding	-	0.8786	87.86%
Glucocorticoid receptor binding	-	0.7495	74.95%
Aromatase binding	-	0.7835	78.35%
PPAR gamma	-	0.6213	62.13%
Honey bee toxicity	-	0.9538	95.38%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.8142	81.42%

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	97.92%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.96%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.30%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.00%	96.47%

Plants that contains it

• Cistanche deserticola
• Fagopyrum esculentum
• Ficus simplicissima
• Juncus effusus
• Mentha canadensis
• Pinellia ternata

Cross-Links

• PubChem: 11829420
• NPASS: NPC98163