3-Deuterioquinoline-4-carboxylic acid

Details

• Internal ID: e2c583b3-85d2-4947-a352-759b03eb212b
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids
• IUPAC Name: 3-deuterioquinoline-4-carboxylic acid
• SMILES (Canonical): C1=CC=C2C(=C1)C(=CC=N2)C(=O)O
• SMILES (Isomeric): [2H]C1=C(C2=CC=CC=C2N=C1)C(=O)O
• InChI: InChI=1S/C10H7NO2/c12-10(13)8-5-6-11-9-4-2-1-3-7(8)9/h1-6H,(H,12,13)/i5D
• InChI Key: VQMSRUREDGBWKT-UICOGKGYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₇NO₂
• Molecular Weight: 174.17 g/mol
• Exact Mass: 174.053955212 g/mol
• Topological Polar Surface Area (TPSA): 50.20 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.7795	77.95%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6507	65.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9585	95.85%
OATP1B3 inhibitior	+	0.9596	95.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8028	80.28%
P-glycoprotein inhibitior	-	0.9729	97.29%
P-glycoprotein substrate	-	0.9672	96.72%
CYP3A4 substrate	-	0.6191	61.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8970	89.70%
CYP3A4 inhibition	-	0.9182	91.82%
CYP2C9 inhibition	-	0.8430	84.30%
CYP2C19 inhibition	-	0.7316	73.16%
CYP2D6 inhibition	-	0.8742	87.42%
CYP1A2 inhibition	-	0.7453	74.53%
CYP2C8 inhibition	+	0.5782	57.82%
CYP inhibitory promiscuity	-	0.9488	94.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8339	83.39%
Carcinogenicity (trinary)	Non-required	0.7919	79.19%
Eye corrosion	-	0.9922	99.22%
Eye irritation	+	0.7365	73.65%
Skin irritation	+	0.8433	84.33%
Skin corrosion	-	0.9726	97.26%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8149	81.49%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.8378	83.78%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.4871	48.71%
Acute Oral Toxicity (c)	III	0.4554	45.54%
Estrogen receptor binding	+	0.6473	64.73%
Androgen receptor binding	-	0.6191	61.91%
Thyroid receptor binding	+	0.6870	68.70%
Glucocorticoid receptor binding	+	0.7570	75.70%
Aromatase binding	+	0.5465	54.65%
PPAR gamma	+	0.8997	89.97%
Honey bee toxicity	-	0.9336	93.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.6490	64.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	92.98%	96.47%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.48%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.53%	91.11%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.33%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.73%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.90%	85.14%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.57%	95.50%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.75%	96.09%
CHEMBL3202	P48147	Prolyl endopeptidase	87.46%	90.65%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.29%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.29%	99.23%
CHEMBL2535	P11166	Glucose transporter	85.92%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.04%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.02%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.33%	98.95%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.78%	95.71%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	80.21%	87.50%

Plants that contains it

• Cinchona calisaya

Cross-Links

• PubChem: 11401048
• NPASS: NPC312916