1-(1-Hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol

Details

• Internal ID: 7d409959-fa7e-496b-838e-79289dd9493d
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 1-(1-hydroxy-2-phenylethyl)sulfanyl-2-phenylethanol
• SMILES (Canonical): C1=CC=C(C=C1)CC(O)SC(CC2=CC=CC=C2)O
• SMILES (Isomeric): C1=CC=C(C=C1)CC(O)SC(CC2=CC=CC=C2)O
• InChI: InChI=1S/C16H18O2S/c17-15(11-13-7-3-1-4-8-13)19-16(18)12-14-9-5-2-6-10-14/h1-10,15-18H,11-12H2
• InChI Key: WQWYFOYXXCIVNZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂S
• Molecular Weight: 274.40 g/mol
• Exact Mass: 274.10275099 g/mol
• Topological Polar Surface Area (TPSA): 65.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9531	95.31%
Caco-2	+	0.8714	87.14%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5075	50.75%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9615	96.15%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7339	73.39%
P-glycoprotein inhibitior	-	0.8902	89.02%
P-glycoprotein substrate	-	0.9658	96.58%
CYP3A4 substrate	-	0.7799	77.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3591	35.91%
CYP3A4 inhibition	-	0.6729	67.29%
CYP2C9 inhibition	-	0.6669	66.69%
CYP2C19 inhibition	-	0.5442	54.42%
CYP2D6 inhibition	-	0.8281	82.81%
CYP1A2 inhibition	-	0.5232	52.32%
CYP2C8 inhibition	-	0.9357	93.57%
CYP inhibitory promiscuity	+	0.6156	61.56%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6711	67.11%
Carcinogenicity (trinary)	Non-required	0.6908	69.08%
Eye corrosion	-	0.9410	94.10%
Eye irritation	+	0.8220	82.20%
Skin irritation	+	0.5099	50.99%
Skin corrosion	-	0.7579	75.79%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4599	45.99%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5464	54.64%
skin sensitisation	+	0.5655	56.55%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7314	73.14%
Acute Oral Toxicity (c)	III	0.6028	60.28%
Estrogen receptor binding	+	0.6123	61.23%
Androgen receptor binding	+	0.5647	56.47%
Thyroid receptor binding	-	0.6102	61.02%
Glucocorticoid receptor binding	-	0.7912	79.12%
Aromatase binding	-	0.6313	63.13%
PPAR gamma	+	0.7252	72.52%
Honey bee toxicity	-	0.9154	91.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9267	92.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.01%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.26%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.09%	96.09%
CHEMBL3902	P09211	Glutathione S-transferase Pi	86.23%	93.81%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.82%	94.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.05%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.74%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.66%	95.50%

Plants that contains it

• Petiveria alliacea

Cross-Links

• PubChem: 163195816
• LOTUS: LTS0210761
• wikiData: Q105311035