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

Details

• Internal ID: d8e45166-0eba-4988-a495-e6663bb39570
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
• IUPAC Name: S-[(8S)-8-hydroxy-16-thiocyanatohexadecyl] carbamothioate
• InChI: InChI=1S/C18H34N2O2S2/c19-16-23-14-10-6-2-1-4-8-12-17(21)13-9-5-3-7-11-15-24-18(20)22/h17,21H,1-15H2,(H2,20,22)/t17-/m0/s1
• InChI Key: FOFPLBMCEVCUPG-KRWDZBQOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄N₂O₂S₂
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.20617068 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.44
• H-Bond Acceptor: 5
• 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	+	0.9559	95.59%
Caco-2	-	0.7654	76.54%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7709	77.09%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9663	96.63%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6195	61.95%
P-glycoprotein inhibitior	-	0.6980	69.80%
P-glycoprotein substrate	-	0.8216	82.16%
CYP3A4 substrate	-	0.5720	57.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7316	73.16%
CYP3A4 inhibition	-	0.8649	86.49%
CYP2C9 inhibition	-	0.8825	88.25%
CYP2C19 inhibition	-	0.8671	86.71%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.5676	56.76%
CYP2C8 inhibition	-	0.9301	93.01%
CYP inhibitory promiscuity	-	0.8850	88.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5268	52.68%
Eye corrosion	-	0.9291	92.91%
Eye irritation	-	0.6672	66.72%
Skin irritation	-	0.7804	78.04%
Skin corrosion	-	0.9301	93.01%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3748	37.48%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8711	87.11%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5722	57.22%
Acute Oral Toxicity (c)	III	0.6009	60.09%
Estrogen receptor binding	+	0.6661	66.61%
Androgen receptor binding	-	0.8319	83.19%
Thyroid receptor binding	+	0.7185	71.85%
Glucocorticoid receptor binding	-	0.5362	53.62%
Aromatase binding	-	0.5252	52.52%
PPAR gamma	+	0.6094	60.94%
Honey bee toxicity	-	0.8306	83.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5062	50.62%
Fish aquatic toxicity	-	0.8156	81.56%

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	99.28%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.00%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.90%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.05%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.13%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.66%	96.00%
CHEMBL2581	P07339	Cathepsin D	83.49%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.45%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.43%	96.12%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.25%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.50%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.26%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187978
• LOTUS: LTS0142178
• wikiData: Q104998743