2-Amino-4-methylhex-4-enoic acid

Details

• Internal ID: 07fc905d-cc36-41f6-963c-52fc67070bd4
• 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-4-methylhex-4-enoic acid
• SMILES (Canonical): CC=C(C)CC(C(=O)O)N
• SMILES (Isomeric): CC=C(C)CC(C(=O)O)N
• InChI: InChI=1S/C7H13NO2/c1-3-5(2)4-6(8)7(9)10/h3,6H,4,8H2,1-2H3,(H,9,10)
• InChI Key: ZJAGBNLNDKYYNL-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₂
• Molecular Weight: 143.18 g/mol
• Exact Mass: 143.094628657 g/mol
• Topological Polar Surface Area (TPSA): 63.30 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 17781-05-4
• DTXSID00702754

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	-	0.5660	56.60%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6833	68.33%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9452	94.52%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8436	84.36%
P-glycoprotein inhibitior	-	0.9862	98.62%
P-glycoprotein substrate	-	0.9725	97.25%
CYP3A4 substrate	-	0.7618	76.18%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8039	80.39%
CYP3A4 inhibition	-	0.9535	95.35%
CYP2C9 inhibition	-	0.9044	90.44%
CYP2C19 inhibition	-	0.9308	93.08%
CYP2D6 inhibition	-	0.8664	86.64%
CYP1A2 inhibition	-	0.8585	85.85%
CYP2C8 inhibition	-	0.9885	98.85%
CYP inhibitory promiscuity	-	0.9625	96.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.6623	66.23%
Eye corrosion	-	0.9587	95.87%
Eye irritation	-	0.7042	70.42%
Skin irritation	-	0.6633	66.33%
Skin corrosion	-	0.5461	54.61%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7914	79.14%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8240	82.40%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.4497	44.97%
Acute Oral Toxicity (c)	III	0.7408	74.08%
Estrogen receptor binding	-	0.9363	93.63%
Androgen receptor binding	-	0.8658	86.58%
Thyroid receptor binding	-	0.9128	91.28%
Glucocorticoid receptor binding	-	0.9230	92.30%
Aromatase binding	-	0.8889	88.89%
PPAR gamma	-	0.8614	86.14%
Honey bee toxicity	-	0.9686	96.86%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.9300	93.00%
Fish aquatic toxicity	+	0.6449	64.49%

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	95.65%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.28%	83.82%
CHEMBL2581	P07339	Cathepsin D	86.65%	98.95%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.38%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.32%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.10%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.08%	94.45%

Plants that contains it

• Aesculus californica

Cross-Links

• PubChem: 53440734
• LOTUS: LTS0179790
• wikiData: Q82634753