[(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate

Details

• Internal ID: eba8d4f5-0999-45aa-9ea0-8716590bd31a
• Taxonomy: Organoheterocyclic compounds > Bi- and oligothiophenes
• IUPAC Name: [(1R)-2-chloro-1-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]ethyl] acetate
• SMILES (Canonical): CC#CC1=CC=C(S1)C2=CC=C(S2)C(CCl)OC(=O)C
• SMILES (Isomeric): CC#CC1=CC=C(S1)C2=CC=C(S2)[C@H](CCl)OC(=O)C
• InChI: InChI=1S/C15H13ClO2S2/c1-3-4-11-5-6-14(19-11)15-8-7-13(20-15)12(9-16)18-10(2)17/h5-8,12H,9H2,1-2H3/t12-/m0/s1
• InChI Key: QUOHJJFNCJEZGR-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃ClO₂S₂
• Molecular Weight: 324.80 g/mol
• Exact Mass: 324.0045497 g/mol
• Topological Polar Surface Area (TPSA): 82.80 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9956	99.56%
Caco-2	+	0.5088	50.88%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8472	84.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9365	93.65%
OATP1B3 inhibitior	+	0.9295	92.95%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5592	55.92%
P-glycoprotein inhibitior	-	0.9140	91.40%
P-glycoprotein substrate	-	0.8311	83.11%
CYP3A4 substrate	+	0.5379	53.79%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8670	86.70%
CYP3A4 inhibition	-	0.7348	73.48%
CYP2C9 inhibition	-	0.5523	55.23%
CYP2C19 inhibition	+	0.5949	59.49%
CYP2D6 inhibition	-	0.8410	84.10%
CYP1A2 inhibition	+	0.5446	54.46%
CYP2C8 inhibition	-	0.7320	73.20%
CYP inhibitory promiscuity	+	0.7931	79.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5799	57.99%
Carcinogenicity (trinary)	Non-required	0.5403	54.03%
Eye corrosion	-	0.8292	82.92%
Eye irritation	-	0.9923	99.23%
Skin irritation	-	0.7545	75.45%
Skin corrosion	-	0.8572	85.72%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8499	84.99%
Micronuclear	-	0.6641	66.41%
Hepatotoxicity	+	0.7552	75.52%
skin sensitisation	-	0.5534	55.34%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7023	70.23%
Acute Oral Toxicity (c)	II	0.5208	52.08%
Estrogen receptor binding	+	0.8277	82.77%
Androgen receptor binding	+	0.6196	61.96%
Thyroid receptor binding	+	0.6423	64.23%
Glucocorticoid receptor binding	+	0.6696	66.96%
Aromatase binding	+	0.7795	77.95%
PPAR gamma	+	0.6517	65.17%
Honey bee toxicity	-	0.8560	85.60%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5060	50.60%
Fish aquatic toxicity	+	0.9318	93.18%

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	95.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.14%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.03%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.83%	90.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.55%	85.30%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.64%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.56%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.17%	86.33%

Plants that contains it

• Cratystylis conocephala

Cross-Links

• PubChem: 162967695
• LOTUS: LTS0159288
• wikiData: Q105228306