2-[2-(3-Oxobutan-2-ylidene)hydrazinyl]benzoic acid

Details

• Internal ID: 3ec9bdb4-950e-4595-b5ee-f53fc17610c6
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-[2-(3-oxobutan-2-ylidene)hydrazinyl]benzoic acid
• InChI: InChI=1S/C11H12N2O3/c1-7(8(2)14)12-13-10-6-4-3-5-9(10)11(15)16/h3-6,13H,1-2H3,(H,15,16)
• InChI Key: JECLOJBKLSSTCO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂N₂O₃
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.08479225 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7594	75.94%
Caco-2	+	0.5914	59.14%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9485	94.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9518	95.18%
OATP1B3 inhibitior	+	0.9470	94.70%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7215	72.15%
P-glycoprotein inhibitior	-	0.9626	96.26%
P-glycoprotein substrate	-	0.9479	94.79%
CYP3A4 substrate	-	0.7742	77.42%
CYP2C9 substrate	+	0.6135	61.35%
CYP2D6 substrate	-	0.8995	89.95%
CYP3A4 inhibition	-	0.7652	76.52%
CYP2C9 inhibition	-	0.5860	58.60%
CYP2C19 inhibition	-	0.8179	81.79%
CYP2D6 inhibition	-	0.8995	89.95%
CYP1A2 inhibition	-	0.5730	57.30%
CYP2C8 inhibition	-	0.8199	81.99%
CYP inhibitory promiscuity	-	0.9248	92.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5551	55.51%
Carcinogenicity (trinary)	Non-required	0.6361	63.61%
Eye corrosion	-	0.9763	97.63%
Eye irritation	+	0.5452	54.52%
Skin irritation	-	0.6882	68.82%
Skin corrosion	-	0.9516	95.16%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8395	83.95%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8344	83.44%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.8330	83.30%
Acute Oral Toxicity (c)	III	0.7303	73.03%
Estrogen receptor binding	+	0.6542	65.42%
Androgen receptor binding	-	0.8009	80.09%
Thyroid receptor binding	-	0.4872	48.72%
Glucocorticoid receptor binding	-	0.7119	71.19%
Aromatase binding	+	0.6482	64.82%
PPAR gamma	-	0.5103	51.03%
Honey bee toxicity	-	0.9607	96.07%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9130	91.30%

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	97.38%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	96.72%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.06%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.20%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.86%	96.09%
CHEMBL2535	P11166	Glucose transporter	87.39%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.47%	95.50%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	82.49%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.36%	93.00%
CHEMBL5028	O14672	ADAM10	80.99%	97.50%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.30%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162914344
• LOTUS: LTS0021243
• wikiData: Q105125964