Nereistoxin

Details

• Internal ID: 8337ad93-da54-4bdb-bbfa-a9c59ccb3667
• Taxonomy: Organoheterocyclic compounds > Dithiolanes > 1,2-dithiolanes
• IUPAC Name: N,N-dimethyldithiolan-4-amine
• SMILES (Canonical): CN(C)C1CSSC1
• SMILES (Isomeric): CN(C)C1CSSC1
• InChI: InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3
• InChI Key: DSOOGBGKEWZRIH-UHFFFAOYSA-N
• Popularity: 41 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁NS₂
• Molecular Weight: 149.30 g/mol
• Exact Mass: 149.03329170 g/mol
• Topological Polar Surface Area (TPSA): 53.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 1631-58-9
• N,N-Dimethyl-1,2-dithiolan-4-amine
• N,N-dimethyldithiolan-4-amine
• 1,2-DITHIOLAN-4-AMINE, N,N-DIMETHYL-
• ZU7BQ8TC6K
• BRN 1421129
• CHEBI:7521
• 5-19-08-00347 (Beilstein Handbook Reference)
• UNII-ZU7BQ8TC6K
• 4-Dimethylamino-1,2-dithiolan
• CHEMBL2285758
• DTXSID0075104
• SCHEMBL10646903
• DSOOGBGKEWZRIH-UHFFFAOYSA-
• HY-N10652
• [1,2]dithiolan-4-yl-dimethyl-amine
• AKOS006277671
• 4-(N,N-dimethylamino)-1,2-dithiolane
• LS-63225
• 3,3-DICARBOXYLICACIDDIPHENYLDISULFIDE
• CS-0622708
• Q27107522
• InChI=1/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9553	95.53%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Lysosomes	0.7591	75.91%
OATP2B1 inhibitior	-	0.8653	86.53%
OATP1B1 inhibitior	+	0.9780	97.80%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9475	94.75%
P-glycoprotein inhibitior	-	0.9897	98.97%
P-glycoprotein substrate	-	0.9314	93.14%
CYP3A4 substrate	-	0.6466	64.66%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4674	46.74%
CYP3A4 inhibition	-	0.9044	90.44%
CYP2C9 inhibition	-	0.8302	83.02%
CYP2C19 inhibition	-	0.7176	71.76%
CYP2D6 inhibition	-	0.8315	83.15%
CYP1A2 inhibition	-	0.6446	64.46%
CYP2C8 inhibition	-	0.9956	99.56%
CYP inhibitory promiscuity	-	0.7991	79.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.6489	64.89%
Eye corrosion	-	0.6803	68.03%
Eye irritation	+	0.9512	95.12%
Skin irritation	+	0.4922	49.22%
Skin corrosion	-	0.5388	53.88%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7641	76.41%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.8094	80.94%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4590	45.90%
Acute Oral Toxicity (c)	III	0.4726	47.26%
Estrogen receptor binding	-	0.8786	87.86%
Androgen receptor binding	-	0.8986	89.86%
Thyroid receptor binding	-	0.8030	80.30%
Glucocorticoid receptor binding	-	0.7901	79.01%
Aromatase binding	-	0.8533	85.33%
PPAR gamma	-	0.8237	82.37%
Honey bee toxicity	-	0.8212	82.12%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.6693	66.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.48%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.08%	97.25%

Plants that contains it

• Citrus × aurantium
• Zingiber officinale

Cross-Links

• PubChem: 15402
• NPASS: NPC285308
• ChEMBL: CHEMBL2285758