2-(Methyldithio)quinoline

Details

• Internal ID: 09f1f16b-67e5-4034-b718-5b138444738b
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives
• IUPAC Name: 2-(methyldisulfanyl)quinoline
• SMILES (Canonical): CSSC1=NC2=CC=CC=C2C=C1
• SMILES (Isomeric): CSSC1=NC2=CC=CC=C2C=C1
• InChI: InChI=1S/C10H9NS2/c1-12-13-10-7-6-8-4-2-3-5-9(8)11-10/h2-7H,1H3
• InChI Key: BTANNIWKLGZHEH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₉NS₂
• Molecular Weight: 207.30 g/mol
• Exact Mass: 207.01764164 g/mol
• Topological Polar Surface Area (TPSA): 63.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• CHEMBL540213

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.6768	67.68%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Lysosomes	0.6219	62.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9420	94.20%
OATP1B3 inhibitior	+	0.9550	95.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7132	71.32%
P-glycoprotein inhibitior	-	0.9796	97.96%
P-glycoprotein substrate	-	0.9541	95.41%
CYP3A4 substrate	-	0.6063	60.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7374	73.74%
CYP3A4 inhibition	-	0.7296	72.96%
CYP2C9 inhibition	+	0.7301	73.01%
CYP2C19 inhibition	+	0.9171	91.71%
CYP2D6 inhibition	-	0.8595	85.95%
CYP1A2 inhibition	+	0.9321	93.21%
CYP2C8 inhibition	-	0.6451	64.51%
CYP inhibitory promiscuity	+	0.7987	79.87%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7718	77.18%
Carcinogenicity (trinary)	Non-required	0.6647	66.47%
Eye corrosion	-	0.9377	93.77%
Eye irritation	+	0.9845	98.45%
Skin irritation	+	0.6484	64.84%
Skin corrosion	-	0.8733	87.33%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5971	59.71%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6949	69.49%
skin sensitisation	-	0.7800	78.00%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.7015	70.15%
Acute Oral Toxicity (c)	III	0.6155	61.55%
Estrogen receptor binding	+	0.7504	75.04%
Androgen receptor binding	-	0.6296	62.96%
Thyroid receptor binding	-	0.4904	49.04%
Glucocorticoid receptor binding	-	0.4822	48.22%
Aromatase binding	+	0.5651	56.51%
PPAR gamma	+	0.5636	56.36%
Honey bee toxicity	-	0.9477	94.77%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.8300	83.00%
Fish aquatic toxicity	+	0.7746	77.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	88.97%	89.63%
CHEMBL2581	P07339	Cathepsin D	86.84%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.18%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	84.96%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.95%	90.17%
CHEMBL3524	P56524	Histone deacetylase 4	82.62%	92.97%
CHEMBL3959	P16083	Quinone reductase 2	82.24%	89.49%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.71%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.44%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.05%	100.00%

Plants that contains it

• Allium stipitatum

Cross-Links

• PubChem: 45270487
• LOTUS: LTS0243686
• wikiData: Q104945492