6-Methylquinoline

Details

• Internal ID: 702f4b39-174b-4e4f-ac63-06f9feae0762
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives
• IUPAC Name: 6-methylquinoline
• InChI: InChI=1S/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H3
• InChI Key: LUYISICIYVKBTA-UHFFFAOYSA-N
• Popularity: 144 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉N
• Molecular Weight: 143.18 g/mol
• Exact Mass: 143.073499291 g/mol
• Topological Polar Surface Area (TPSA): 12.90 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.54
• H-Bond Acceptor: 1
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• 91-62-3
• Quinoline, 6-methyl-
• p-Toluquinoline
• 6-methyl-Quinoline
• Tolliquinoline, p-
• FEMA No. 2744
• NSC 4152
• CCRIS 407
• DTXSID3020887
• NSC-4152
• Quinoline, 6-methyl- (8CI,9CI)
• K14453I13N
• DTXCID50887
• CAS-91-62-3
• 6-methyl quinoline
• EINECS 202-084-6
• BRN 0110336
• AI3-08869
• p-Tolliquinoline
• UNII-K14453I13N
• 6-Methylquinoline, 98%
• METHYLQUINOLINE, 6-
• 5-20-07-00400 (Beilstein Handbook Reference)
• MLS002303009
• SCHEMBL130884
• NISTC91623
• CHEMBL1412508
• FEMA 2744
• 6-METHYLQUINOLINE [FHFI]
• NSC4152
• CHEBI:140761
• 6-Methylquinoline, >=98%, FG
• HMS3039C14
• AMY13382
• Tox21_202379
• Tox21_300320
• MFCD00006804
• 6-Methylquinoline, analytical standard
• AKOS005207038
• AC-5219
• NCGC00091226-01
• NCGC00091226-02
• NCGC00091226-03
• NCGC00253998-01
• NCGC00259928-01
• AS-11473
• SMR001307317
• BB 0260887
• FT-0621247
• M0416
• EN300-28823
• AC-907/25014269
• J-518932
• Q27281809
• Z277960616
• InChI=1/C10H9N/c1-8-4-5-10-9(7-8)3-2-6-11-10/h2-7H,1H

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8209	82.09%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.6679	66.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9619	96.19%
OATP1B3 inhibitior	+	0.9716	97.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6782	67.82%
P-glycoprotein inhibitior	-	0.9891	98.91%
P-glycoprotein substrate	-	0.9661	96.61%
CYP3A4 substrate	-	0.6996	69.96%
CYP2C9 substrate	-	0.8151	81.51%
CYP2D6 substrate	-	0.7400	74.00%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.6730	67.30%
CYP2C19 inhibition	+	0.8342	83.42%
CYP2D6 inhibition	-	0.7249	72.49%
CYP1A2 inhibition	+	0.8974	89.74%
CYP2C8 inhibition	+	0.5187	51.87%
CYP inhibitory promiscuity	-	0.7023	70.23%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.7083	70.83%
Eye corrosion	-	0.7732	77.32%
Eye irritation	+	0.9969	99.69%
Skin irritation	+	0.8941	89.41%
Skin corrosion	-	0.9017	90.17%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5280	52.80%
Micronuclear	-	0.6482	64.82%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	+	0.5476	54.76%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	+	0.5480	54.80%
Acute Oral Toxicity (c)	III	0.8381	83.81%
Estrogen receptor binding	-	0.8490	84.90%
Androgen receptor binding	-	0.8437	84.37%
Thyroid receptor binding	-	0.8294	82.94%
Glucocorticoid receptor binding	-	0.8076	80.76%
Aromatase binding	-	0.7603	76.03%
PPAR gamma	-	0.8092	80.92%
Honey bee toxicity	-	0.9835	98.35%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.5350	53.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	93.31%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	91.83%	92.51%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.27%	94.62%
CHEMBL2581	P07339	Cathepsin D	90.99%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.66%	85.14%
CHEMBL3524	P56524	Histone deacetylase 4	89.34%	92.97%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.46%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.47%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.16%	86.33%
CHEMBL290	Q13370	Phosphodiesterase 3B	86.75%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.28%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.69%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.40%	93.10%
CHEMBL230	P35354	Cyclooxygenase-2	83.47%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.36%	95.56%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	83.01%	85.49%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	83.00%	96.47%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.88%	81.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.70%	93.65%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.68%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.30%	97.36%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 7059
• LOTUS: LTS0251857
• wikiData: Q27281809