S-[(8S)-8-hydroxy-16-methylsulfanylhexadecyl] carbamothioate

Details

• Internal ID: 3414f5c0-44be-4bd4-8e9f-10128736e238
• Taxonomy: Organosulfur compounds > Thiocarbonyl compounds > Thiocarbamic acid derivatives
• IUPAC Name: S-[(8S)-8-hydroxy-16-methylsulfanylhexadecyl] carbamothioate
• InChI: InChI=1S/C18H37NO2S2/c1-22-15-11-7-3-2-5-9-13-17(20)14-10-6-4-8-12-16-23-18(19)21/h17,20H,2-16H2,1H3,(H2,19,21)/t17-/m0/s1
• InChI Key: FSXYCDWKNLVVKW-KRWDZBQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₇NO₂S₂
• Molecular Weight: 363.60 g/mol
• Exact Mass: 363.22657177 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.59
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9695	96.95%
Caco-2	-	0.6215	62.15%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5196	51.96%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9659	96.59%
OATP1B3 inhibitior	+	0.9367	93.67%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4874	48.74%
P-glycoprotein inhibitior	-	0.7836	78.36%
P-glycoprotein substrate	-	0.7636	76.36%
CYP3A4 substrate	-	0.5828	58.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7439	74.39%
CYP3A4 inhibition	-	0.9192	91.92%
CYP2C9 inhibition	-	0.8650	86.50%
CYP2C19 inhibition	-	0.8370	83.70%
CYP2D6 inhibition	-	0.9237	92.37%
CYP1A2 inhibition	+	0.5319	53.19%
CYP2C8 inhibition	-	0.9608	96.08%
CYP inhibitory promiscuity	-	0.9550	95.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.5320	53.20%
Eye corrosion	-	0.9197	91.97%
Eye irritation	-	0.5653	56.53%
Skin irritation	-	0.7624	76.24%
Skin corrosion	-	0.8990	89.90%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.8295	82.95%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5975	59.75%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5957	59.57%
Estrogen receptor binding	+	0.5298	52.98%
Androgen receptor binding	-	0.8972	89.72%
Thyroid receptor binding	+	0.7012	70.12%
Glucocorticoid receptor binding	-	0.6477	64.77%
Aromatase binding	-	0.6274	62.74%
PPAR gamma	+	0.6502	65.02%
Honey bee toxicity	-	0.9513	95.13%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5276	52.76%
Fish aquatic toxicity	-	0.6305	63.05%

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	98.03%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	93.00%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.77%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.60%	97.29%
CHEMBL2581	P07339	Cathepsin D	88.89%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.94%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.19%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.95%	91.11%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.17%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.77%	92.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.93%	93.56%
CHEMBL2885	P07451	Carbonic anhydrase III	80.91%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104041
• LOTUS: LTS0231287
• wikiData: Q105000919