2-[(R)-benzylsulfanylsulfinyl]ethanol

Details

• Internal ID: 06156b31-f7d5-4801-b548-af6eb3f2486e
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2-[(R)-benzylsulfanylsulfinyl]ethanol
• SMILES (Canonical): C1=CC=C(C=C1)CSS(=O)CCO
• SMILES (Isomeric): C1=CC=C(C=C1)CS[S@@](=O)CCO
• InChI: InChI=1S/C9H12O2S2/c10-6-7-13(11)12-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t13-/m1/s1
• InChI Key: JHSIPSLAQVGISO-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₂O₂S₂
• Molecular Weight: 216.30 g/mol
• Exact Mass: 216.02787197 g/mol
• Topological Polar Surface Area (TPSA): 81.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	+	0.8055	80.55%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.3861	38.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9516	95.16%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8694	86.94%
P-glycoprotein inhibitior	-	0.9875	98.75%
P-glycoprotein substrate	-	0.9547	95.47%
CYP3A4 substrate	-	0.7393	73.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7685	76.85%
CYP3A4 inhibition	-	0.9289	92.89%
CYP2C9 inhibition	-	0.7809	78.09%
CYP2C19 inhibition	-	0.7425	74.25%
CYP2D6 inhibition	-	0.8570	85.70%
CYP1A2 inhibition	-	0.8429	84.29%
CYP2C8 inhibition	-	0.6103	61.03%
CYP inhibitory promiscuity	-	0.8251	82.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5196	51.96%
Carcinogenicity (trinary)	Non-required	0.6298	62.98%
Eye corrosion	-	0.7957	79.57%
Eye irritation	+	0.8829	88.29%
Skin irritation	-	0.6367	63.67%
Skin corrosion	-	0.8425	84.25%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5927	59.27%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5255	52.55%
skin sensitisation	-	0.6774	67.74%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.7941	79.41%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.5679	56.79%
Acute Oral Toxicity (c)	III	0.5951	59.51%
Estrogen receptor binding	-	0.7744	77.44%
Androgen receptor binding	-	0.8178	81.78%
Thyroid receptor binding	-	0.8147	81.47%
Glucocorticoid receptor binding	-	0.5939	59.39%
Aromatase binding	-	0.8145	81.45%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8952	89.52%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.7727	77.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.29%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.70%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.34%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.59%	95.56%

Plants that contains it

• Petiveria alliacea

Cross-Links

• PubChem: 163006694
• LOTUS: LTS0111040
• wikiData: Q105128197