6-Methylsulfinylhexanenitrile

Details

• Internal ID: a5c6017f-3b5e-4b52-8310-dbf9d68f13a2
• Taxonomy: Organosulfur compounds > Sulfoxides
• IUPAC Name: 6-methylsulfinylhexanenitrile
• InChI: InChI=1S/C7H13NOS/c1-10(9)7-5-3-2-4-6-8/h2-5,7H2,1H3
• InChI Key: APPYODZCSQLIJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NOS
• Molecular Weight: 159.25 g/mol
• Exact Mass: 159.07178521 g/mol
• Topological Polar Surface Area (TPSA): 60.10 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• AKOS040738050

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9765	97.65%
Caco-2	+	0.8531	85.31%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5412	54.12%
OATP2B1 inhibitior	-	0.8529	85.29%
OATP1B1 inhibitior	+	0.9479	94.79%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9049	90.49%
P-glycoprotein inhibitior	-	0.9770	97.70%
P-glycoprotein substrate	-	0.9366	93.66%
CYP3A4 substrate	-	0.5749	57.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7453	74.53%
CYP3A4 inhibition	-	0.9166	91.66%
CYP2C9 inhibition	-	0.8431	84.31%
CYP2C19 inhibition	-	0.7803	78.03%
CYP2D6 inhibition	-	0.9115	91.15%
CYP1A2 inhibition	-	0.7154	71.54%
CYP2C8 inhibition	-	0.9588	95.88%
CYP inhibitory promiscuity	-	0.9114	91.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5278	52.78%
Carcinogenicity (trinary)	Non-required	0.7218	72.18%
Eye corrosion	+	0.4859	48.59%
Eye irritation	+	0.9646	96.46%
Skin irritation	-	0.6223	62.23%
Skin corrosion	-	0.7277	72.77%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7824	78.24%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5263	52.63%
skin sensitisation	-	0.6688	66.88%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.6862	68.62%
Acute Oral Toxicity (c)	III	0.5314	53.14%
Estrogen receptor binding	-	0.9115	91.15%
Androgen receptor binding	-	0.8847	88.47%
Thyroid receptor binding	-	0.8472	84.72%
Glucocorticoid receptor binding	-	0.7145	71.45%
Aromatase binding	-	0.8360	83.60%
PPAR gamma	-	0.9101	91.01%
Honey bee toxicity	-	0.5372	53.72%
Biodegradation	+	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.5612	56.12%

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	92.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.44%	98.95%
CHEMBL1978	P11511	Cytochrome P450 19A1	86.77%	91.76%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.01%	96.95%
CHEMBL1871	P10275	Androgen Receptor	83.42%	96.43%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.98%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.69%	96.00%

Plants that contains it

• Aurinia sinuata

Cross-Links

• PubChem: 85993299
• LOTUS: LTS0029518
• wikiData: Q104916475