Bruguiesulfurol

Details

• Internal ID: 72b94525-601a-4111-af81-555cd2067bb0
• Taxonomy: Organoheterocyclic compounds > Dithiolanes > 1,2-dithiolanes
• IUPAC Name: (4R)-1,1-dioxodithiolan-4-ol
• InChI: InChI=1S/C3H6O3S2/c4-3-1-7-8(5,6)2-3/h3-4H,1-2H2/t3-/m1/s1
• InChI Key: NGIJTYOKLKCHNE-GSVOUGTGSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃H₆O₃S₂
• Molecular Weight: 154.21 g/mol
• Exact Mass: 153.97583640 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.58
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (4R)-1,1-dioxodithiolan-4-ol
• 885328-53-0
• RefChem:121744
• CHEMBL2419097
• SCHEMBL29566665
• GLXC-03825
• BDBM50439605
• (4R)-1,2-Dithiolan-4-ol, 1,1-dioxide

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9455	94.55%
Caco-2	+	0.5489	54.89%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5950	59.50%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9756	97.56%
OATP1B3 inhibitior	+	0.9422	94.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9554	95.54%
P-glycoprotein inhibitior	-	0.9836	98.36%
P-glycoprotein substrate	-	0.9797	97.97%
CYP3A4 substrate	-	0.6782	67.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7990	79.90%
CYP3A4 inhibition	-	0.9692	96.92%
CYP2C9 inhibition	-	0.7441	74.41%
CYP2C19 inhibition	-	0.6527	65.27%
CYP2D6 inhibition	-	0.8891	88.91%
CYP1A2 inhibition	-	0.7201	72.01%
CYP2C8 inhibition	-	0.9785	97.85%
CYP inhibitory promiscuity	-	0.9331	93.31%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5389	53.89%
Carcinogenicity (trinary)	Non-required	0.5695	56.95%
Eye corrosion	-	0.8426	84.26%
Eye irritation	+	0.9494	94.94%
Skin irritation	-	0.6630	66.30%
Skin corrosion	-	0.8276	82.76%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7270	72.70%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7149	71.49%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5505	55.05%
Acute Oral Toxicity (c)	III	0.5645	56.45%
Estrogen receptor binding	-	0.8638	86.38%
Androgen receptor binding	-	0.7970	79.70%
Thyroid receptor binding	-	0.6959	69.59%
Glucocorticoid receptor binding	-	0.8447	84.47%
Aromatase binding	-	0.8674	86.74%
PPAR gamma	-	0.8245	82.45%
Honey bee toxicity	-	0.7116	71.16%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.4430	44.30%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	17500 nM	IC50	PMID: 23942421

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.69%	96.09%

Plants that contains it

• Aegiceras corniculatum
• Ajuga integrifolia
• Allium multibulbosum
• Arbutus menziesii
• Artemisia lessingiana
• Bruguiera gymnorhiza
• Cinnamosma madagascariensis
• Echiochilon pauciflorum
• Helichrysum nudifolium
• Hypoxis nyasica
• Isoberlinia angolensis
• Macaranga sinensis
• Mirabilis jalapa
• Nicoteba betonica
• Otostegia fruticosa
• Paranephelius uniflorus
• Rhododendron aureum
• Sonneratia alba
• Tephroseris integrifolia
• Terminalia tetraphylla
• Teucrium orientale
• Veltheimia capensis
• Xylopia aethiopica

Cross-Links

• PubChem: 11513780
• NPASS: NPC202651
• ChEMBL: CHEMBL2419097
• LOTUS: LTS0127544
• wikiData: Q104400261