S-[(4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl)methyl] ethanethioate

Details

• Internal ID: 3fe52e7f-7e7b-4b18-862e-a9e045085329
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: S-[(4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl)methyl] ethanethioate
• SMILES (Canonical): CC(=O)SCC1=CC2CC3=C(C=CO3)C(C2CC1)(C)C
• SMILES (Isomeric): CC(=O)SCC1=CC2CC3=C(C=CO3)C(C2CC1)(C)C
• InChI: InChI=1S/C17H22O2S/c1-11(18)20-10-12-4-5-14-13(8-12)9-16-15(6-7-19-16)17(14,2)3/h6-8,13-14H,4-5,9-10H2,1-3H3
• InChI Key: BIHWGDWTKVMQEW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₂S
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.13405111 g/mol
• Topological Polar Surface Area (TPSA): 55.50 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.7355	73.55%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5617	56.17%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8762	87.62%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.5855	58.55%
P-glycoprotein inhibitior	-	0.7817	78.17%
P-glycoprotein substrate	-	0.6947	69.47%
CYP3A4 substrate	+	0.6021	60.21%
CYP2C9 substrate	-	0.7891	78.91%
CYP2D6 substrate	-	0.8161	81.61%
CYP3A4 inhibition	-	0.7141	71.41%
CYP2C9 inhibition	-	0.5248	52.48%
CYP2C19 inhibition	+	0.8226	82.26%
CYP2D6 inhibition	-	0.8189	81.89%
CYP1A2 inhibition	+	0.5573	55.73%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	+	0.8269	82.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6237	62.37%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.8986	89.86%
Skin irritation	-	0.7713	77.13%
Skin corrosion	-	0.9514	95.14%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8231	82.31%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.5230	52.30%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7584	75.84%
Acute Oral Toxicity (c)	III	0.6341	63.41%
Estrogen receptor binding	-	0.5119	51.19%
Androgen receptor binding	-	0.6397	63.97%
Thyroid receptor binding	+	0.6315	63.15%
Glucocorticoid receptor binding	-	0.4654	46.54%
Aromatase binding	-	0.6487	64.87%
PPAR gamma	+	0.6562	65.62%
Honey bee toxicity	-	0.8896	88.96%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9936	99.36%

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	98.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.70%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.02%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.39%	100.00%
CHEMBL2581	P07339	Cathepsin D	84.78%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.68%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	83.05%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.26%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.12%	89.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 15599851
• LOTUS: LTS0083601
• wikiData: Q104396211