2-[2-(1-Carboxyethylidene)hydrazinyl]benzoic acid

Details

• Internal ID: 0a1e798a-5766-45e3-84a4-0e2270ac997a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-[2-(1-carboxyethylidene)hydrazinyl]benzoic acid
• SMILES (Canonical): CC(=NNC1=CC=CC=C1C(=O)O)C(=O)O
• SMILES (Isomeric): CC(=NNC1=CC=CC=C1C(=O)O)C(=O)O
• InChI: InChI=1S/C10H10N2O4/c1-6(9(13)14)11-12-8-5-3-2-4-7(8)10(15)16/h2-5,12H,1H3,(H,13,14)(H,15,16)
• InChI Key: LYFFILJUMNENGO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₂O₄
• Molecular Weight: 222.20 g/mol
• Exact Mass: 222.06405680 g/mol
• Topological Polar Surface Area (TPSA): 99.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5263	52.63%
Caco-2	-	0.5924	59.24%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.9179	91.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9506	95.06%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7856	78.56%
P-glycoprotein inhibitior	-	0.9776	97.76%
P-glycoprotein substrate	-	0.9403	94.03%
CYP3A4 substrate	-	0.7831	78.31%
CYP2C9 substrate	-	0.5379	53.79%
CYP2D6 substrate	-	0.9070	90.70%
CYP3A4 inhibition	-	0.8723	87.23%
CYP2C9 inhibition	-	0.7143	71.43%
CYP2C19 inhibition	-	0.8612	86.12%
CYP2D6 inhibition	-	0.9189	91.89%
CYP1A2 inhibition	-	0.6303	63.03%
CYP2C8 inhibition	-	0.7528	75.28%
CYP inhibitory promiscuity	-	0.9708	97.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5451	54.51%
Carcinogenicity (trinary)	Non-required	0.7189	71.89%
Eye corrosion	-	0.9692	96.92%
Eye irritation	-	0.5467	54.67%
Skin irritation	-	0.6528	65.28%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8973	89.73%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.8539	85.39%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.8330	83.30%
Acute Oral Toxicity (c)	III	0.6095	60.95%
Estrogen receptor binding	-	0.5402	54.02%
Androgen receptor binding	-	0.7858	78.58%
Thyroid receptor binding	-	0.5838	58.38%
Glucocorticoid receptor binding	-	0.5086	50.86%
Aromatase binding	-	0.5135	51.35%
PPAR gamma	+	0.5389	53.89%
Honey bee toxicity	-	0.9521	95.21%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9534	95.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	97.84%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	95.77%	81.11%
CHEMBL2581	P07339	Cathepsin D	92.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.54%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.33%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.90%	96.09%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	85.67%	92.50%
CHEMBL2535	P11166	Glucose transporter	83.80%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.64%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	82.41%	94.73%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.63%	93.00%

Plants that contains it

• Traversia baccharoides

Cross-Links

• PubChem: 75597649
• LOTUS: LTS0242557
• wikiData: Q105227918