Dl-cyclopropylalanine

Details

• Internal ID: d8b9c6d8-4be2-4e77-b025-744f602e862c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alanine and derivatives
• IUPAC Name: (2S)-2-(cyclopropylamino)propanoic acid
• SMILES (Canonical): CC(C(=O)O)NC1CC1
• SMILES (Isomeric): C[C@@H](C(=O)O)NC1CC1
• InChI: InChI=1S/C6H11NO2/c1-4(6(8)9)7-5-2-3-5/h4-5,7H,2-3H2,1H3,(H,8,9)/t4-/m0/s1
• InChI Key: DOGKAHAEQCHFHI-BYPYZUCNSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₁NO₂
• Molecular Weight: 129.16 g/mol
• Exact Mass: 129.078978594 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): 0.21
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• (2S)-2-(cyclopropylamino)propanoic acid
• H--Cyclopropyl-Ala-OH
• SCHEMBL154766
• AKOS032971373

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9849	98.49%
Caco-2	-	0.8330	83.30%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Lysosomes	0.5878	58.78%
OATP2B1 inhibitior	-	0.8493	84.93%
OATP1B1 inhibitior	+	0.9706	97.06%
OATP1B3 inhibitior	+	0.9509	95.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9519	95.19%
P-glycoprotein inhibitior	-	0.9859	98.59%
P-glycoprotein substrate	-	0.9366	93.66%
CYP3A4 substrate	-	0.7391	73.91%
CYP2C9 substrate	+	0.6131	61.31%
CYP2D6 substrate	-	0.7726	77.26%
CYP3A4 inhibition	-	0.9456	94.56%
CYP2C9 inhibition	-	0.9549	95.49%
CYP2C19 inhibition	-	0.9572	95.72%
CYP2D6 inhibition	-	0.9580	95.80%
CYP1A2 inhibition	-	0.8570	85.70%
CYP2C8 inhibition	-	0.9932	99.32%
CYP inhibitory promiscuity	-	0.9904	99.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.7036	70.36%
Eye corrosion	-	0.8997	89.97%
Eye irritation	+	0.7263	72.63%
Skin irritation	-	0.6355	63.55%
Skin corrosion	+	0.5531	55.31%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8425	84.25%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.9060	90.60%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5257	52.57%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.6945	69.45%
Acute Oral Toxicity (c)	III	0.5807	58.07%
Estrogen receptor binding	-	0.8721	87.21%
Androgen receptor binding	-	0.8971	89.71%
Thyroid receptor binding	-	0.8626	86.26%
Glucocorticoid receptor binding	-	0.9290	92.90%
Aromatase binding	-	0.8768	87.68%
PPAR gamma	-	0.8048	80.48%
Honey bee toxicity	-	0.9607	96.07%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.8221	82.21%

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	95.80%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.30%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.89%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.80%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.22%	96.47%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.43%	95.71%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.36%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.19%	93.03%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.21%	90.71%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.22%	94.33%
CHEMBL2581	P07339	Cathepsin D	80.58%	98.95%
CHEMBL274	P51681	C-C chemokine receptor type 5	80.50%	98.77%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.21%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24820138
• LOTUS: LTS0033619
• wikiData: Q105104170