(2S)-2-(phenylazaniumyl)propanoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	61815424-b080-4902-b9ba-adf130bfb317
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-(phenylazaniumyl)propanoate
SMILES (Canonical)	CC(C(=O)[O-])[NH2+]C1=CC=CC=C1
SMILES (Isomeric)	C[C@@H](C(=O)[O-])[NH2+]C1=CC=CC=C1
InChI	InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1
InChI Key	XWKAVQKJQBISOL-ZETCQYMHSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₉H₁₁NO₂
Molecular Weight	165.19 g/mol
Exact Mass	165.078978594 g/mol
Topological Polar Surface Area (TPSA)	56.70 Å²
XlogP	2.60
Atomic LogP (AlogP)	-0.98
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	3

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.7498	74.98%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.5320	53.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9528	95.28%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9097	90.97%
P-glycoprotein inhibitior	-	0.9935	99.35%
P-glycoprotein substrate	-	0.9659	96.59%
CYP3A4 substrate	-	0.7448	74.48%
CYP2C9 substrate	-	0.5962	59.62%
CYP2D6 substrate	-	0.8435	84.35%
CYP3A4 inhibition	-	0.9509	95.09%
CYP2C9 inhibition	-	0.9242	92.42%
CYP2C19 inhibition	-	0.9118	91.18%
CYP2D6 inhibition	-	0.9386	93.86%
CYP1A2 inhibition	-	0.5464	54.64%
CYP2C8 inhibition	-	0.9828	98.28%
CYP inhibitory promiscuity	-	0.9526	95.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5462	54.62%
Carcinogenicity (trinary)	Non-required	0.7098	70.98%
Eye corrosion	-	0.9518	95.18%
Eye irritation	+	0.8116	81.16%
Skin irritation	+	0.5716	57.16%
Skin corrosion	-	0.7348	73.48%
Ames mutagenesis	-	0.7864	78.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.8252	82.52%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.9517	95.17%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6234	62.34%
Acute Oral Toxicity (c)	III	0.6853	68.53%
Estrogen receptor binding	-	0.9390	93.90%
Androgen receptor binding	-	0.7249	72.49%
Thyroid receptor binding	-	0.8587	85.87%
Glucocorticoid receptor binding	-	0.7623	76.23%
Aromatase binding	-	0.8174	81.74%
PPAR gamma	-	0.5725	57.25%
Honey bee toxicity	-	0.9736	97.36%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.3685	36.85%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.56%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.57%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.46%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.71%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.68%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.29%	96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Capsicum annuum var. glabriusculum

Cucurbita foetidissima