4,4'-[Sulfinylbis(methylene)]diphenol

Details

• Internal ID: e959b62b-a7e8-43b2-a868-189cf893e1ca
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyl sulfoxides > Benzyl alkyl sulfoxides
• IUPAC Name: 4-[(4-hydroxyphenyl)methylsulfinylmethyl]phenol
• SMILES (Canonical): C1=CC(=CC=C1CS(=O)CC2=CC=C(C=C2)O)O
• SMILES (Isomeric): C1=CC(=CC=C1CS(=O)CC2=CC=C(C=C2)O)O
• InChI: InChI=1S/C14H14O3S/c15-13-5-1-11(2-6-13)9-18(17)10-12-3-7-14(16)8-4-12/h1-8,15-16H,9-10H2
• InChI Key: QFXUNMDJQJDSDP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃S
• Molecular Weight: 262.33 g/mol
• Exact Mass: 262.06636548 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• SCHEMBL61714
• DTXSID00709889
• 4,4'-sulfinylbis(methylene)diphenol
• 4,4'-[Sulfinylbis(methylene)]diphenol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	+	0.9141	91.41%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7073	70.73%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.9165	91.65%
OATP1B3 inhibitior	+	0.9195	91.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7589	75.89%
P-glycoprotein inhibitior	-	0.8868	88.68%
P-glycoprotein substrate	-	0.9678	96.78%
CYP3A4 substrate	-	0.7278	72.78%
CYP2C9 substrate	-	0.8121	81.21%
CYP2D6 substrate	-	0.7212	72.12%
CYP3A4 inhibition	-	0.7452	74.52%
CYP2C9 inhibition	-	0.6956	69.56%
CYP2C19 inhibition	+	0.5234	52.34%
CYP2D6 inhibition	-	0.8024	80.24%
CYP1A2 inhibition	-	0.6866	68.66%
CYP2C8 inhibition	-	0.7757	77.57%
CYP inhibitory promiscuity	-	0.5502	55.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	+	0.5181	51.81%
Carcinogenicity (trinary)	Non-required	0.5951	59.51%
Eye corrosion	-	0.8831	88.31%
Eye irritation	+	0.9877	98.77%
Skin irritation	-	0.7354	73.54%
Skin corrosion	-	0.9147	91.47%
Ames mutagenesis	-	0.8254	82.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7068	70.68%
Micronuclear	+	0.5601	56.01%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.6056	60.56%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5092	50.92%
Acute Oral Toxicity (c)	III	0.5906	59.06%
Estrogen receptor binding	+	0.8313	83.13%
Androgen receptor binding	+	0.7451	74.51%
Thyroid receptor binding	-	0.5933	59.33%
Glucocorticoid receptor binding	+	0.5465	54.65%
Aromatase binding	+	0.7359	73.59%
PPAR gamma	+	0.7979	79.79%
Honey bee toxicity	-	0.7974	79.74%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9031	90.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.24%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.62%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.68%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.72%	99.17%

Plants that contains it

• Gastrodia elata

Cross-Links

• PubChem: 54226032
• LOTUS: LTS0215459
• wikiData: Q82645031