9-(2-Aminoethyl)-6-methoxy-1,2,3,4,5-benzopentathiepin-7-ol

Details

• Internal ID: 6d77fc12-249e-44cd-b4c7-738f8327110d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: 9-(2-aminoethyl)-6-methoxy-1,2,3,4,5-benzopentathiepin-7-ol
• InChI: InChI=1S/C9H11NO2S5/c1-12-7-6(11)4-5(2-3-10)8-9(7)14-16-17-15-13-8/h4,11H,2-3,10H2,1H3
• InChI Key: WQAHCFFHBFQTRE-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₁NO₂S₅
• Molecular Weight: 325.50 g/mol
• Exact Mass: 324.93933446 g/mol
• Topological Polar Surface Area (TPSA): 182.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9883	98.83%
Caco-2	+	0.5151	51.51%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4302	43.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.8417	84.17%
P-glycoprotein inhibitior	-	0.9364	93.64%
P-glycoprotein substrate	-	0.8789	87.89%
CYP3A4 substrate	-	0.6176	61.76%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	+	0.5919	59.19%
CYP3A4 inhibition	-	0.7376	73.76%
CYP2C9 inhibition	-	0.7589	75.89%
CYP2C19 inhibition	-	0.6318	63.18%
CYP2D6 inhibition	-	0.7997	79.97%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.6191	61.91%
CYP inhibitory promiscuity	-	0.5672	56.72%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6323	63.23%
Eye corrosion	-	0.9426	94.26%
Eye irritation	-	0.7328	73.28%
Skin irritation	-	0.6655	66.55%
Skin corrosion	-	0.8511	85.11%
Ames mutagenesis	-	0.5564	55.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5682	56.82%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7881	78.81%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.8458	84.58%
Acute Oral Toxicity (c)	III	0.5325	53.25%
Estrogen receptor binding	+	0.5399	53.99%
Androgen receptor binding	-	0.6929	69.29%
Thyroid receptor binding	+	0.6873	68.73%
Glucocorticoid receptor binding	+	0.5593	55.93%
Aromatase binding	-	0.7246	72.46%
PPAR gamma	+	0.5937	59.37%
Honey bee toxicity	-	0.9355	93.55%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.7920	79.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	93.22%	90.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.51%	96.95%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	90.15%	92.68%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.21%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.05%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.40%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.90%	96.00%
CHEMBL4208	P20618	Proteasome component C5	83.35%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.99%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.35%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.40%	94.45%

Plants that contains it

• Arachis hypogaea

Cross-Links

• PubChem: 10471582
• LOTUS: LTS0178036
• wikiData: Q105198132