2-[(N-carboxy-C-methylcarbonimidoyl)amino]benzoic acid

Details

• Internal ID: e692609c-5493-4496-885a-bfedad09fd9c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 2-[(N-carboxy-C-methylcarbonimidoyl)amino]benzoic acid
• InChI: InChI=1S/C10H10N2O4/c1-6(12-10(15)16)11-8-5-3-2-4-7(8)9(13)14/h2-5H,1H3,(H,11,12)(H,13,14)(H,15,16)
• InChI Key: MJKHMRCNKUTVLN-UHFFFAOYSA-N
• Popularity: 0 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: 2.00
• Atomic LogP (AlogP): 1.89
• H-Bond Acceptor: 2
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6286	62.86%
Caco-2	-	0.5215	52.15%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8285	82.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9607	96.07%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8471	84.71%
P-glycoprotein inhibitior	-	0.9793	97.93%
P-glycoprotein substrate	-	0.9270	92.70%
CYP3A4 substrate	-	0.7662	76.62%
CYP2C9 substrate	-	0.5523	55.23%
CYP2D6 substrate	-	0.9155	91.55%
CYP3A4 inhibition	-	0.9380	93.80%
CYP2C9 inhibition	-	0.9474	94.74%
CYP2C19 inhibition	-	0.8995	89.95%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.6816	68.16%
CYP2C8 inhibition	-	0.5648	56.48%
CYP inhibitory promiscuity	-	0.9907	99.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6204	62.04%
Carcinogenicity (trinary)	Non-required	0.7311	73.11%
Eye corrosion	-	0.9731	97.31%
Eye irritation	+	0.5617	56.17%
Skin irritation	-	0.7236	72.36%
Skin corrosion	-	0.9600	96.00%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9041	90.41%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8466	84.66%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.9215	92.15%
Acute Oral Toxicity (c)	III	0.5002	50.02%
Estrogen receptor binding	-	0.6083	60.83%
Androgen receptor binding	-	0.5836	58.36%
Thyroid receptor binding	-	0.7026	70.26%
Glucocorticoid receptor binding	-	0.7452	74.52%
Aromatase binding	-	0.5582	55.82%
PPAR gamma	-	0.6482	64.82%
Honey bee toxicity	-	0.9612	96.12%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9631	96.31%

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	97.02%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.04%	81.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.95%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.09%	96.09%
CHEMBL2535	P11166	Glucose transporter	87.17%	98.75%
CHEMBL2581	P07339	Cathepsin D	87.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.94%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.38%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.86%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.35%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.23%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.46%	94.42%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	81.65%	80.00%
CHEMBL3308	P55212	Caspase-6	81.31%	97.56%
CHEMBL3401	O75469	Pregnane X receptor	80.41%	94.73%
CHEMBL5847	P52895	Aldo-keto reductase family 1 member C2	80.34%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85595441
• LOTUS: LTS0194054
• wikiData: Q77382104