4-[2-[Bis(methylsulfanyl)methylideneamino]ethenyl]phenol

Details

• Internal ID: 58bc9363-54d9-4af5-88fc-10d9796e5b94
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-[2-[bis(methylsulfanyl)methylideneamino]ethenyl]phenol
• SMILES (Canonical): CSC(=NC=CC1=CC=C(C=C1)O)SC
• SMILES (Isomeric): CSC(=NC=CC1=CC=C(C=C1)O)SC
• InChI: InChI=1S/C11H13NOS2/c1-14-11(15-2)12-8-7-9-3-5-10(13)6-4-9/h3-8,13H,1-2H3
• InChI Key: VIQLDTHCJGLTLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₃NOS₂
• Molecular Weight: 239.40 g/mol
• Exact Mass: 239.04385639 g/mol
• Topological Polar Surface Area (TPSA): 83.20 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.8531	85.31%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.6183	61.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8829	88.29%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9091	90.91%
P-glycoprotein inhibitior	-	0.9570	95.70%
P-glycoprotein substrate	-	0.9348	93.48%
CYP3A4 substrate	-	0.6243	62.43%
CYP2C9 substrate	-	0.6241	62.41%
CYP2D6 substrate	-	0.6961	69.61%
CYP3A4 inhibition	-	0.5084	50.84%
CYP2C9 inhibition	-	0.7956	79.56%
CYP2C19 inhibition	+	0.5688	56.88%
CYP2D6 inhibition	-	0.9000	90.00%
CYP1A2 inhibition	+	0.7984	79.84%
CYP2C8 inhibition	-	0.6407	64.07%
CYP inhibitory promiscuity	+	0.6115	61.15%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6549	65.49%
Carcinogenicity (trinary)	Non-required	0.6352	63.52%
Eye corrosion	-	0.8532	85.32%
Eye irritation	+	0.9674	96.74%
Skin irritation	+	0.5355	53.55%
Skin corrosion	-	0.5400	54.00%
Ames mutagenesis	-	0.5944	59.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5822	58.22%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.6767	67.67%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.7402	74.02%
Acute Oral Toxicity (c)	III	0.6332	63.32%
Estrogen receptor binding	-	0.4901	49.01%
Androgen receptor binding	+	0.8517	85.17%
Thyroid receptor binding	+	0.5884	58.84%
Glucocorticoid receptor binding	-	0.5455	54.55%
Aromatase binding	+	0.7445	74.45%
PPAR gamma	+	0.5457	54.57%
Honey bee toxicity	-	0.8651	86.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.8127	81.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL242	Q92731	Estrogen receptor beta	94.90%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.67%	91.11%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.86%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.80%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.50%	83.57%
CHEMBL2581	P07339	Cathepsin D	85.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.80%	96.00%
CHEMBL4208	P20618	Proteasome component C5	80.52%	90.00%
CHEMBL2487	P05067	Beta amyloid A4 protein	80.19%	96.74%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73836305
• LOTUS: LTS0253590
• wikiData: Q105286961