5-(Hydroxymethyl)-1-oxodithiolan-4-ol

Details

• Internal ID: 516b745e-ccfc-4d63-b9a9-6a18ee69cf4e
• Taxonomy: Organoheterocyclic compounds > Dithiolanes > 1,2-dithiolanes
• IUPAC Name: 5-(hydroxymethyl)-1-oxodithiolan-4-ol
• SMILES (Canonical): C1C(C(S(=O)S1)CO)O
• SMILES (Isomeric): C1C(C(S(=O)S1)CO)O
• InChI: InChI=1S/C4H8O3S2/c5-1-4-3(6)2-8-9(4)7/h3-6H,1-2H2
• InChI Key: NBDHEMWNVLZSKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄H₈O₃S₂
• Molecular Weight: 168.20 g/mol
• Exact Mass: 167.99148646 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: -1.10
• Atomic LogP (AlogP): -0.88
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8875	88.75%
Caco-2	-	0.8490	84.90%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4874	48.74%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.9743	97.43%
OATP1B3 inhibitior	+	0.9419	94.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9616	96.16%
P-glycoprotein inhibitior	-	0.9863	98.63%
P-glycoprotein substrate	-	0.9551	95.51%
CYP3A4 substrate	-	0.6514	65.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7973	79.73%
CYP3A4 inhibition	-	0.9404	94.04%
CYP2C9 inhibition	-	0.7778	77.78%
CYP2C19 inhibition	-	0.7078	70.78%
CYP2D6 inhibition	-	0.8751	87.51%
CYP1A2 inhibition	-	0.7589	75.89%
CYP2C8 inhibition	-	0.9888	98.88%
CYP inhibitory promiscuity	-	0.9168	91.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6430	64.30%
Carcinogenicity (trinary)	Non-required	0.6091	60.91%
Eye corrosion	-	0.9587	95.87%
Eye irritation	+	0.8752	87.52%
Skin irritation	-	0.7379	73.79%
Skin corrosion	-	0.8841	88.41%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7478	74.78%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5072	50.72%
skin sensitisation	-	0.8005	80.05%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5787	57.87%
Acute Oral Toxicity (c)	III	0.5673	56.73%
Estrogen receptor binding	-	0.8290	82.90%
Androgen receptor binding	-	0.7423	74.23%
Thyroid receptor binding	-	0.7212	72.12%
Glucocorticoid receptor binding	-	0.8729	87.29%
Aromatase binding	-	0.8945	89.45%
PPAR gamma	-	0.8600	86.00%
Honey bee toxicity	-	0.7428	74.28%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	-	0.5057	50.57%

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	92.83%	96.09%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	89.20%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	89.01%	95.93%
CHEMBL4040	P28482	MAP kinase ERK2	88.69%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	84.59%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.73%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.30%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.01%	96.61%

Plants that contains it

• Sphenoclea zeylanica

Cross-Links

• PubChem: 85203984
• LOTUS: LTS0228054
• wikiData: Q105176706