(2S)-2-azaniumyl-3-[(1S)-2-methylidenecyclopropyl]propanoate

Details

• Internal ID: 049f7d42-af65-47f9-8cc2-44c85d8cacb1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S)-2-azaniumyl-3-[(1S)-2-methylidenecyclopropyl]propanoate
• SMILES (Canonical): C=C1CC1CC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): C=C1C[C@H]1C[C@@H](C(=O)[O-])[NH3+]
• InChI: InChI=1S/C7H11NO2/c1-4-2-5(4)3-6(8)7(9)10/h5-6H,1-3,8H2,(H,9,10)/t5-,6-/m0/s1
• InChI Key: OOJZCXFXPZGUBJ-WDSKDSINSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁NO₂
• Molecular Weight: 141.17 g/mol
• Exact Mass: 141.078978594 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -1.69
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9764	97.64%
Caco-2	-	0.8930	89.30%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4149	41.49%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9450	94.50%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9354	93.54%
P-glycoprotein inhibitior	-	0.9875	98.75%
P-glycoprotein substrate	-	0.9138	91.38%
CYP3A4 substrate	-	0.6675	66.75%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8309	83.09%
CYP3A4 inhibition	-	0.9369	93.69%
CYP2C9 inhibition	-	0.8662	86.62%
CYP2C19 inhibition	-	0.8087	80.87%
CYP2D6 inhibition	-	0.8619	86.19%
CYP1A2 inhibition	-	0.7201	72.01%
CYP2C8 inhibition	-	0.9680	96.80%
CYP inhibitory promiscuity	-	0.7345	73.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6628	66.28%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	-	0.8888	88.88%
Eye irritation	-	0.5115	51.15%
Skin irritation	-	0.5594	55.94%
Skin corrosion	-	0.7538	75.38%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8340	83.40%
Micronuclear	+	0.5374	53.74%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.7822	78.22%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.5386	53.86%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5738	57.38%
Acute Oral Toxicity (c)	II	0.5348	53.48%
Estrogen receptor binding	-	0.9275	92.75%
Androgen receptor binding	-	0.7266	72.66%
Thyroid receptor binding	-	0.8727	87.27%
Glucocorticoid receptor binding	-	0.8367	83.67%
Aromatase binding	-	0.8767	87.67%
PPAR gamma	-	0.8272	82.72%
Honey bee toxicity	-	0.8599	85.99%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8940	89.40%

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	92.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.96%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.09%	97.25%
CHEMBL2581	P07339	Cathepsin D	81.15%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.29%	99.17%

Plants that contains it

• Arachis hypogaea

Cross-Links

• PubChem: 40468187
• NPASS: NPC312018