2-Chloro-1-(5-hept-5-en-1,3-diynylthiophen-2-yl)ethanol

Details

• Internal ID: 426d1c40-d9e9-4906-83e6-d6b5e57acb60
• Taxonomy: Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes
• IUPAC Name: 2-chloro-1-(5-hept-5-en-1,3-diynylthiophen-2-yl)ethanol
• SMILES (Canonical): CC=CC#CC#CC1=CC=C(S1)C(CCl)O
• SMILES (Isomeric): CC=CC#CC#CC1=CC=C(S1)C(CCl)O
• InChI: InChI=1S/C13H11ClOS/c1-2-3-4-5-6-7-11-8-9-13(16-11)12(15)10-14/h2-3,8-9,12,15H,10H2,1H3
• InChI Key: MMMJOLFAYHLDBI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₁ClOS
• Molecular Weight: 250.74 g/mol
• Exact Mass: 250.0219138 g/mol
• Topological Polar Surface Area (TPSA): 48.50 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 2
• 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	+	0.9953	99.53%
Caco-2	-	0.8151	81.51%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5645	56.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8617	86.17%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8484	84.84%
P-glycoprotein inhibitior	-	0.9571	95.71%
P-glycoprotein substrate	-	0.8610	86.10%
CYP3A4 substrate	-	0.5305	53.05%
CYP2C9 substrate	+	0.5953	59.53%
CYP2D6 substrate	-	0.7934	79.34%
CYP3A4 inhibition	-	0.7478	74.78%
CYP2C9 inhibition	-	0.5619	56.19%
CYP2C19 inhibition	+	0.6590	65.90%
CYP2D6 inhibition	-	0.8198	81.98%
CYP1A2 inhibition	+	0.5587	55.87%
CYP2C8 inhibition	-	0.7602	76.02%
CYP inhibitory promiscuity	+	0.7010	70.10%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5629	56.29%
Carcinogenicity (trinary)	Danger	0.4858	48.58%
Eye corrosion	-	0.6361	63.61%
Eye irritation	-	0.8921	89.21%
Skin irritation	+	0.5553	55.53%
Skin corrosion	+	0.5973	59.73%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6852	68.52%
Micronuclear	-	0.7956	79.56%
Hepatotoxicity	+	0.6212	62.12%
skin sensitisation	+	0.6226	62.26%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.5636	56.36%
Acute Oral Toxicity (c)	II	0.5985	59.85%
Estrogen receptor binding	+	0.7744	77.44%
Androgen receptor binding	-	0.6376	63.76%
Thyroid receptor binding	-	0.5090	50.90%
Glucocorticoid receptor binding	+	0.5382	53.82%
Aromatase binding	+	0.5633	56.33%
PPAR gamma	+	0.5502	55.02%
Honey bee toxicity	-	0.8700	87.00%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.6669	66.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3492	P49721	Proteasome Macropain subunit	93.25%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.61%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	90.25%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.41%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.32%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.03%	91.11%
CHEMBL4208	P20618	Proteasome component C5	84.73%	90.00%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	80.38%	96.42%

Plants that contains it

• Xanthopappus subacaulis

Cross-Links

• PubChem: 73236932
• LOTUS: LTS0113990
• wikiData: Q105167886