1-Methyl-4(1H)-quinolinimine

Details

• Internal ID: 5d52ead0-275c-4355-94b0-e1a4512d2db0
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines
• IUPAC Name: 1-methylquinolin-4-imine
• SMILES (Canonical): CN1C=CC(=N)C2=CC=CC=C21
• SMILES (Isomeric): CN1C=CC(=N)C2=CC=CC=C21
• InChI: InChI=1S/C10H10N2/c1-12-7-6-9(11)8-4-2-3-5-10(8)12/h2-7,11H,1H3
• InChI Key: AZHUOPNKXMFIAA-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₂
• Molecular Weight: 158.20 g/mol
• Exact Mass: 158.084398327 g/mol
• Topological Polar Surface Area (TPSA): 27.10 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 1-Methyl-4(1H)-quinolinimine
• ECHINOPSIDINE
• 4(1H)-Quinolinimine, 1-methyl-
• U3WB825N39
• 2400-75-1
• UNII-U3WB825N39
• 1-methylquinolin-4-imine
• Equinopsidine
• NoName_3147
• 1-methylquinolin-4-one imine
• SCHEMBL7797520
• CHEMBL3276569
• DTXSID60902612
• 4-Imino-1-methyl-1,4-dihydroquinoline
• Quinoline, 1,4-dihydro-4-imino-1-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9270	92.70%
Caco-2	+	0.9672	96.72%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Lysosomes	0.4193	41.93%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9554	95.54%
OATP1B3 inhibitior	+	0.9536	95.36%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.5681	56.81%
BSEP inhibitior	-	0.8150	81.50%
P-glycoprotein inhibitior	-	0.9705	97.05%
P-glycoprotein substrate	-	0.8870	88.70%
CYP3A4 substrate	-	0.6089	60.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7756	77.56%
CYP3A4 inhibition	+	0.5498	54.98%
CYP2C9 inhibition	-	0.8966	89.66%
CYP2C19 inhibition	-	0.6238	62.38%
CYP2D6 inhibition	+	0.7497	74.97%
CYP1A2 inhibition	+	0.7421	74.21%
CYP2C8 inhibition	-	0.8950	89.50%
CYP inhibitory promiscuity	+	0.9019	90.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8310	83.10%
Carcinogenicity (trinary)	Non-required	0.5942	59.42%
Eye corrosion	-	0.9830	98.30%
Eye irritation	+	0.9687	96.87%
Skin irritation	+	0.6918	69.18%
Skin corrosion	-	0.8253	82.53%
Ames mutagenesis	+	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5736	57.36%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.7698	76.98%
skin sensitisation	-	0.7971	79.71%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.7256	72.56%
Acute Oral Toxicity (c)	III	0.4391	43.91%
Estrogen receptor binding	-	0.8877	88.77%
Androgen receptor binding	+	0.6458	64.58%
Thyroid receptor binding	-	0.7345	73.45%
Glucocorticoid receptor binding	-	0.8353	83.53%
Aromatase binding	-	0.7644	76.44%
PPAR gamma	-	0.8214	82.14%
Honey bee toxicity	-	0.9263	92.63%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	-	0.4495	44.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.72%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.13%	93.65%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	82.01%	100.00%
CHEMBL1936	P10721	Stem cell growth factor receptor	80.33%	84.17%

Plants that contains it

• Echinops echinatus

Cross-Links

• PubChem: 3083764
• LOTUS: LTS0239396
• wikiData: Q104921697