1-[6-[(R)-methylsulfinyl]hexyl]-3-[6-[(S)-methylsulfinyl]hexyl]urea

Details

• Internal ID: 40f1f51c-fecc-42e2-9d1b-92560556faf8
• Taxonomy: Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids > Isoureas
• IUPAC Name: 1-[6-[(R)-methylsulfinyl]hexyl]-3-[6-[(S)-methylsulfinyl]hexyl]urea
• SMILES (Canonical): CS(=O)CCCCCCNC(=O)NCCCCCCS(=O)C
• SMILES (Isomeric): C[S@@](=O)CCCCCCNC(=O)NCCCCCC[S@@](=O)C
• InChI: InChI=1S/C15H32N2O3S2/c1-21(19)13-9-5-3-7-11-16-15(18)17-12-8-4-6-10-14-22(2)20/h3-14H2,1-2H3,(H2,16,17,18)/t21-,22+
• InChI Key: RGRPFEZBDDSTNV-SZPZYZBQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₃₂N₂O₃S₂
• Molecular Weight: 352.60 g/mol
• Exact Mass: 352.18543523 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 2.16
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9106	91.06%
Caco-2	-	0.5941	59.41%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Lysosomes	0.4601	46.01%
OATP2B1 inhibitior	-	0.8490	84.90%
OATP1B1 inhibitior	+	0.9589	95.89%
OATP1B3 inhibitior	+	0.9423	94.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5355	53.55%
P-glycoprotein inhibitior	-	0.7171	71.71%
P-glycoprotein substrate	-	0.6279	62.79%
CYP3A4 substrate	-	0.6022	60.22%
CYP2C9 substrate	-	0.8185	81.85%
CYP2D6 substrate	-	0.7546	75.46%
CYP3A4 inhibition	-	0.8128	81.28%
CYP2C9 inhibition	-	0.8188	81.88%
CYP2C19 inhibition	-	0.8390	83.90%
CYP2D6 inhibition	-	0.9110	91.10%
CYP1A2 inhibition	-	0.8761	87.61%
CYP2C8 inhibition	-	0.9726	97.26%
CYP inhibitory promiscuity	-	0.9773	97.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5400	54.00%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.9608	96.08%
Eye irritation	+	0.6481	64.81%
Skin irritation	-	0.7692	76.92%
Skin corrosion	-	0.9221	92.21%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6182	61.82%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5342	53.42%
skin sensitisation	-	0.8382	83.82%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6922	69.22%
Acute Oral Toxicity (c)	III	0.5266	52.66%
Estrogen receptor binding	-	0.6206	62.06%
Androgen receptor binding	-	0.6336	63.36%
Thyroid receptor binding	+	0.6261	62.61%
Glucocorticoid receptor binding	-	0.8502	85.02%
Aromatase binding	-	0.7610	76.10%
PPAR gamma	-	0.4900	49.00%
Honey bee toxicity	-	0.9730	97.30%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5338	53.38%
Fish aquatic toxicity	-	0.4199	41.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.01%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.59%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.90%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.63%	96.95%
CHEMBL1968	P07099	Epoxide hydrolase 1	85.35%	98.57%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.06%	97.29%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.54%	100.00%
CHEMBL1936	P10721	Stem cell growth factor receptor	80.02%	84.17%

Plants that contains it

• Diptychocarpus strictus

Cross-Links

• PubChem: 162909052
• LOTUS: LTS0068365
• wikiData: Q105236013