n5-Benzoylornithine

Details

• Internal ID: d64f4e64-1328-4ce2-ad56-f03494e7840b
• 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-amino-5-benzamidopentanoic acid
• InChI: InChI=1S/C12H16N2O3/c13-10(12(16)17)7-4-8-14-11(15)9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,13H2,(H,14,15)(H,16,17)/t10-/m0/s1
• InChI Key: NBIWOOWOUIOVBE-JTQLQIEISA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆N₂O₃
• Molecular Weight: 236.27 g/mol
• Exact Mass: 236.11609238 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: -2.10
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

• SCHEMBL2237828

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8555	85.55%
Caco-2	-	0.6899	68.99%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7272	72.72%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9602	96.02%
OATP1B3 inhibitior	+	0.9592	95.92%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9582	95.82%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.6292	62.92%
CYP3A4 substrate	-	0.6853	68.53%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7641	76.41%
CYP3A4 inhibition	-	0.8145	81.45%
CYP2C9 inhibition	-	0.9604	96.04%
CYP2C19 inhibition	-	0.9133	91.33%
CYP2D6 inhibition	-	0.9463	94.63%
CYP1A2 inhibition	-	0.9506	95.06%
CYP2C8 inhibition	-	0.9379	93.79%
CYP inhibitory promiscuity	-	0.9916	99.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.7528	75.28%
Eye corrosion	-	0.9960	99.60%
Eye irritation	-	0.9807	98.07%
Skin irritation	-	0.8459	84.59%
Skin corrosion	-	0.9257	92.57%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7163	71.63%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.9279	92.79%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8725	87.25%
Acute Oral Toxicity (c)	IV	0.4813	48.13%
Estrogen receptor binding	-	0.5078	50.78%
Androgen receptor binding	-	0.7243	72.43%
Thyroid receptor binding	-	0.6601	66.01%
Glucocorticoid receptor binding	-	0.8674	86.74%
Aromatase binding	-	0.6865	68.65%
PPAR gamma	-	0.6355	63.55%
Honey bee toxicity	-	0.9861	98.61%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.7502	75.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	95.92%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.39%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.19%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.30%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.10%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	88.00%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.12%	87.67%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	85.33%	94.01%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.39%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	81.50%	100.00%
CHEMBL5028	O14672	ADAM10	80.14%	97.50%
CHEMBL3401	O75469	Pregnane X receptor	80.14%	94.73%

Plants that contains it

• Vicia pseudo-orobus

Cross-Links

• PubChem: 13230907
• LOTUS: LTS0264478
• wikiData: Q105176803