N-[2-(4-methoxyphenyl)ethenyl]-1,1-bis(methylsulfanyl)methanimine

Details

• Internal ID: 0d2ec822-d85a-48fd-b8ff-e46939bb9a55
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: N-[2-(4-methoxyphenyl)ethenyl]-1,1-bis(methylsulfanyl)methanimine
• InChI: InChI=1S/C12H15NOS2/c1-14-11-6-4-10(5-7-11)8-9-13-12(15-2)16-3/h4-9H,1-3H3
• InChI Key: SRBSLXUYPCRCIY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₅NOS₂
• Molecular Weight: 253.40 g/mol
• Exact Mass: 253.05950645 g/mol
• Topological Polar Surface Area (TPSA): 72.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.75
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.7799	77.99%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6357	63.57%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9448	94.48%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8158	81.58%
P-glycoprotein inhibitior	-	0.9525	95.25%
P-glycoprotein substrate	-	0.9542	95.42%
CYP3A4 substrate	-	0.5850	58.50%
CYP2C9 substrate	+	0.5681	56.81%
CYP2D6 substrate	+	0.3476	34.76%
CYP3A4 inhibition	+	0.5799	57.99%
CYP2C9 inhibition	-	0.7717	77.17%
CYP2C19 inhibition	+	0.6338	63.38%
CYP2D6 inhibition	-	0.8848	88.48%
CYP1A2 inhibition	+	0.7590	75.90%
CYP2C8 inhibition	-	0.7613	76.13%
CYP inhibitory promiscuity	+	0.8292	82.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6492	64.92%
Carcinogenicity (trinary)	Non-required	0.5398	53.98%
Eye corrosion	-	0.8833	88.33%
Eye irritation	+	0.9213	92.13%
Skin irritation	-	0.5955	59.55%
Skin corrosion	-	0.7578	75.78%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6769	67.69%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5447	54.47%
skin sensitisation	-	0.6942	69.42%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.6389	63.89%
Acute Oral Toxicity (c)	III	0.6148	61.48%
Estrogen receptor binding	-	0.5409	54.09%
Androgen receptor binding	+	0.8101	81.01%
Thyroid receptor binding	-	0.5085	50.85%
Glucocorticoid receptor binding	-	0.4869	48.69%
Aromatase binding	+	0.6418	64.18%
PPAR gamma	-	0.6077	60.77%
Honey bee toxicity	-	0.8609	86.09%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.8892	88.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.04%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.22%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.87%	95.56%
CHEMBL4208	P20618	Proteasome component C5	90.69%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.29%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.15%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.27%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.14%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.68%	90.24%

Plants that contains it

• Corsinia coriandrina

Cross-Links

• PubChem: 72978793
• LOTUS: LTS0005195
• wikiData: Q105258880