9-[(S)-methylsulfinyl]nonylthiourea

Details

• Internal ID: 23d191cc-01de-45d2-92a2-904a4f53bcad
• Taxonomy: Organosulfur compounds > Isothioureas
• IUPAC Name: 9-[(S)-methylsulfinyl]nonylthiourea
• SMILES (Canonical): CS(=O)CCCCCCCCCNC(=S)N
• SMILES (Isomeric): C[S@](=O)CCCCCCCCCNC(=S)N
• InChI: InChI=1S/C11H24N2OS2/c1-16(14)10-8-6-4-2-3-5-7-9-13-11(12)15/h2-10H2,1H3,(H3,12,13,15)/t16-/m0/s1
• InChI Key: QLEMYUIIHKJLEL-INIZCTEOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₄N₂OS₂
• Molecular Weight: 264.50 g/mol
• Exact Mass: 264.13300574 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9517	95.17%
Caco-2	-	0.5207	52.07%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.8785	87.85%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9612	96.12%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7973	79.73%
P-glycoprotein inhibitior	-	0.9356	93.56%
P-glycoprotein substrate	+	0.5149	51.49%
CYP3A4 substrate	-	0.5838	58.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7503	75.03%
CYP3A4 inhibition	-	0.8788	87.88%
CYP2C9 inhibition	-	0.8082	80.82%
CYP2C19 inhibition	-	0.7817	78.17%
CYP2D6 inhibition	-	0.8966	89.66%
CYP1A2 inhibition	-	0.7649	76.49%
CYP2C8 inhibition	-	0.9718	97.18%
CYP inhibitory promiscuity	-	0.9579	95.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.5814	58.14%
Eye corrosion	-	0.9099	90.99%
Eye irritation	-	0.6092	60.92%
Skin irritation	-	0.7116	71.16%
Skin corrosion	-	0.8130	81.30%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5215	52.15%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.5641	56.41%
skin sensitisation	-	0.7743	77.43%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6268	62.68%
Acute Oral Toxicity (c)	III	0.6196	61.96%
Estrogen receptor binding	-	0.7729	77.29%
Androgen receptor binding	-	0.8385	83.85%
Thyroid receptor binding	+	0.6215	62.15%
Glucocorticoid receptor binding	-	0.7209	72.09%
Aromatase binding	-	0.8173	81.73%
PPAR gamma	+	0.6214	62.14%
Honey bee toxicity	-	0.9535	95.35%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5562	55.62%
Fish aquatic toxicity	-	0.6406	64.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.01%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	93.85%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.20%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.54%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.87%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.30%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.71%	94.33%

Plants that contains it

• Neslia paniculata

Cross-Links

• PubChem: 163020488
• LOTUS: LTS0057605
• wikiData: Q105223515