5-(4-Methoxyphenyl)-1,3-oxazolidine-2-thione

Details

• Internal ID: 0cdce57d-bd88-4f01-8164-aec7c9782c1f
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 5-(4-methoxyphenyl)-1,3-oxazolidine-2-thione
• InChI: InChI=1S/C10H11NO2S/c1-12-8-4-2-7(3-5-8)9-6-11-10(14)13-9/h2-5,9H,6H2,1H3,(H,11,14)
• InChI Key: ZINZVEYXHGBFCB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₂S
• Molecular Weight: 209.27 g/mol
• Exact Mass: 209.05104977 g/mol
• Topological Polar Surface Area (TPSA): 62.60 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9912	99.12%
Caco-2	+	0.8726	87.26%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5398	53.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9461	94.61%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9427	94.27%
P-glycoprotein inhibitior	-	0.9719	97.19%
P-glycoprotein substrate	-	0.9259	92.59%
CYP3A4 substrate	-	0.5735	57.35%
CYP2C9 substrate	-	0.7886	78.86%
CYP2D6 substrate	+	0.3521	35.21%
CYP3A4 inhibition	-	0.8354	83.54%
CYP2C9 inhibition	+	0.5058	50.58%
CYP2C19 inhibition	+	0.6733	67.33%
CYP2D6 inhibition	-	0.8685	86.85%
CYP1A2 inhibition	+	0.7982	79.82%
CYP2C8 inhibition	-	0.8993	89.93%
CYP inhibitory promiscuity	+	0.9088	90.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8608	86.08%
Carcinogenicity (trinary)	Non-required	0.5068	50.68%
Eye corrosion	-	0.9748	97.48%
Eye irritation	-	0.7411	74.11%
Skin irritation	-	0.7154	71.54%
Skin corrosion	-	0.8884	88.84%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6540	65.40%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.6915	69.15%
skin sensitisation	-	0.8354	83.54%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6232	62.32%
Acute Oral Toxicity (c)	III	0.5398	53.98%
Estrogen receptor binding	-	0.7204	72.04%
Androgen receptor binding	-	0.6618	66.18%
Thyroid receptor binding	-	0.5767	57.67%
Glucocorticoid receptor binding	-	0.7560	75.60%
Aromatase binding	-	0.5828	58.28%
PPAR gamma	-	0.7725	77.25%
Honey bee toxicity	-	0.9386	93.86%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	-	0.8685	86.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	96.49%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.20%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.95%	94.45%
CHEMBL4208	P20618	Proteasome component C5	87.42%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.87%	95.56%
CHEMBL4349	Q02083	N-acylsphingosine-amidohydrolase	82.99%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.44%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.28%	94.00%

Plants that contains it

• Arabis hirsuta

Cross-Links

• PubChem: 101415511
• LOTUS: LTS0259803
• wikiData: Q105377376