[(2R,8S)-8-hydroxy-2-methyl-16-thiocyanatohexadecyl] thiocyanate

Details

• Internal ID: 79ff5495-aa77-4df1-a2b0-137db3636248
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: [(2R,8S)-8-hydroxy-2-methyl-16-thiocyanatohexadecyl] thiocyanate
• InChI: InChI=1S/C19H34N2OS2/c1-18(15-24-17-21)11-7-6-9-13-19(22)12-8-4-2-3-5-10-14-23-16-20/h18-19,22H,2-15H2,1H3/t18-,19+/m1/s1
• InChI Key: DSSMVYRJIQOAML-MOPGFXCFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄N₂OS₂
• Molecular Weight: 370.60 g/mol
• Exact Mass: 370.21125606 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 6.09
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9615	96.15%
Caco-2	-	0.5329	53.29%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5144	51.44%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9522	95.22%
OATP1B3 inhibitior	+	0.9326	93.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.5991	59.91%
P-glycoprotein inhibitior	-	0.6932	69.32%
P-glycoprotein substrate	-	0.7508	75.08%
CYP3A4 substrate	-	0.5500	55.00%
CYP2C9 substrate	-	0.8100	81.00%
CYP2D6 substrate	-	0.7143	71.43%
CYP3A4 inhibition	-	0.9389	93.89%
CYP2C9 inhibition	-	0.8530	85.30%
CYP2C19 inhibition	-	0.8294	82.94%
CYP2D6 inhibition	-	0.9275	92.75%
CYP1A2 inhibition	-	0.6912	69.12%
CYP2C8 inhibition	-	0.9369	93.69%
CYP inhibitory promiscuity	-	0.8614	86.14%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.6541	65.41%
Eye corrosion	+	0.7287	72.87%
Eye irritation	-	0.5796	57.96%
Skin irritation	+	0.5328	53.28%
Skin corrosion	-	0.8249	82.49%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4113	41.13%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.7055	70.55%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.8455	84.55%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.6360	63.60%
Acute Oral Toxicity (c)	III	0.5154	51.54%
Estrogen receptor binding	+	0.6671	66.71%
Androgen receptor binding	-	0.7361	73.61%
Thyroid receptor binding	+	0.6604	66.04%
Glucocorticoid receptor binding	-	0.6011	60.11%
Aromatase binding	-	0.7003	70.03%
PPAR gamma	+	0.5498	54.98%
Honey bee toxicity	-	0.9052	90.52%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6338	63.38%
Fish aquatic toxicity	-	0.4747	47.47%

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	97.16%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.25%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	92.87%	87.45%
CHEMBL2581	P07339	Cathepsin D	92.35%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.58%	99.17%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.57%	87.16%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.25%	92.86%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.10%	92.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.42%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.80%	96.12%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.54%	96.25%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.18%	89.34%
CHEMBL226	P30542	Adenosine A1 receptor	80.79%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.78%	96.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.76%	98.05%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.22%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163067327
• LOTUS: LTS0141016
• wikiData: Q104987997