4-Methylthiobutylthio-urea

Details

• Internal ID: 250495f0-bcb8-45b0-978d-5047d609522c
• Taxonomy: Organosulfur compounds > Thioureas
• IUPAC Name: 4-methylsulfanylbutylthiourea
• InChI: InChI=1S/C6H14N2S2/c1-10-5-3-2-4-8-6(7)9/h2-5H2,1H3,(H3,7,8,9)
• InChI Key: PIBMOCKGHHOIOK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₄N₂S₂
• Molecular Weight: 178.30 g/mol
• Exact Mass: 178.05984080 g/mol
• Topological Polar Surface Area (TPSA): 95.40 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 0.96
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 7431-78-9
• N-[4-(Methylthio)butyl]thiourea
• DTXSID901303812

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9469	94.69%
Caco-2	+	0.7038	70.38%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.9033	90.33%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.9541	95.41%
OATP1B3 inhibitior	+	0.9447	94.47%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9544	95.44%
P-glycoprotein inhibitior	-	0.9859	98.59%
P-glycoprotein substrate	+	0.5669	56.69%
CYP3A4 substrate	-	0.6306	63.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7687	76.87%
CYP3A4 inhibition	-	0.8575	85.75%
CYP2C9 inhibition	-	0.7989	79.89%
CYP2C19 inhibition	-	0.7081	70.81%
CYP2D6 inhibition	-	0.8904	89.04%
CYP1A2 inhibition	-	0.6532	65.32%
CYP2C8 inhibition	-	0.9717	97.17%
CYP inhibitory promiscuity	-	0.9089	90.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5496	54.96%
Eye corrosion	-	0.7856	78.56%
Eye irritation	-	0.5570	55.70%
Skin irritation	-	0.6121	61.21%
Skin corrosion	-	0.5969	59.69%
Ames mutagenesis	-	0.7291	72.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.4627	46.27%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.5743	57.43%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.5639	56.39%
Acute Oral Toxicity (c)	III	0.6198	61.98%
Estrogen receptor binding	-	0.8021	80.21%
Androgen receptor binding	-	0.9033	90.33%
Thyroid receptor binding	-	0.6106	61.06%
Glucocorticoid receptor binding	-	0.8456	84.56%
Aromatase binding	-	0.8705	87.05%
PPAR gamma	-	0.7985	79.85%
Honey bee toxicity	-	0.9666	96.66%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.5523	55.23%

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	94.48%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.57%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.20%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.60%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.51%	99.17%
CHEMBL4506	Q96EB6	NAD-dependent deacetylase sirtuin 1	82.91%	88.33%
CHEMBL261	P00915	Carbonic anhydrase I	82.63%	96.76%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.68%	91.79%

Plants that contains it

• Physaria angustifolia

Cross-Links

• PubChem: 112692969
• LOTUS: LTS0062391
• wikiData: Q105209410