Qsbpeslwdkawrz-qpjjxvbhsa-

Details

• Internal ID: 8ea24de2-6c0f-4efc-b24e-c28f03f0d59b
• Taxonomy: Organic acids and derivatives > Vinylogous thioesters
• IUPAC Name: (E)-N-(4-aminobutyl)-3-methylsulfanylprop-2-enamide
• SMILES (Canonical): CSC=CC(=O)NCCCCN
• SMILES (Isomeric): CS/C=C/C(=O)NCCCCN
• InChI: InChI=1S/C8H16N2OS/c1-12-7-4-8(11)10-6-3-2-5-9/h4,7H,2-3,5-6,9H2,1H3,(H,10,11)/b7-4+
• InChI Key: QSBPESLWDKAWRZ-QPJJXVBHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆N₂OS
• Molecular Weight: 188.29 g/mol
• Exact Mass: 188.09833431 g/mol
• Topological Polar Surface Area (TPSA): 80.40 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• InChI=1/C8H16N2OS/c1-12-7-4-8(11)10-6-3-2-5-9/h4,7H,2-3,5-6,9H2,1H3,(H,10,11)/b7-4+

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9406	94.06%
Caco-2	+	0.7424	74.24%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Lysosomes	0.5470	54.70%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.9474	94.74%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9251	92.51%
P-glycoprotein inhibitior	-	0.9799	97.99%
P-glycoprotein substrate	-	0.5393	53.93%
CYP3A4 substrate	-	0.6008	60.08%
CYP2C9 substrate	-	0.8123	81.23%
CYP2D6 substrate	-	0.7859	78.59%
CYP3A4 inhibition	-	0.9014	90.14%
CYP2C9 inhibition	-	0.9236	92.36%
CYP2C19 inhibition	-	0.8984	89.84%
CYP2D6 inhibition	-	0.9525	95.25%
CYP1A2 inhibition	-	0.6675	66.75%
CYP2C8 inhibition	-	0.9473	94.73%
CYP inhibitory promiscuity	-	0.8895	88.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.5365	53.65%
Eye corrosion	-	0.7649	76.49%
Eye irritation	-	0.7024	70.24%
Skin irritation	-	0.6404	64.04%
Skin corrosion	-	0.7493	74.93%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5446	54.46%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8479	84.79%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6271	62.71%
Acute Oral Toxicity (c)	III	0.6510	65.10%
Estrogen receptor binding	-	0.8267	82.67%
Androgen receptor binding	-	0.6991	69.91%
Thyroid receptor binding	-	0.6517	65.17%
Glucocorticoid receptor binding	-	0.7741	77.41%
Aromatase binding	-	0.6573	65.73%
PPAR gamma	-	0.6112	61.12%
Honey bee toxicity	-	0.9400	94.00%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.9235	92.35%

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	95.45%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	92.02%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.36%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.19%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.64%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.02%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.28%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.36%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.88%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.28%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.40%	100.00%

Plants that contains it

• Aglaia leptantha

Cross-Links

• PubChem: 10750139
• LOTUS: LTS0130462
• wikiData: Q105226845