(2S)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	a8975128-1a4f-49bc-b701-59805e8230d2
Taxonomy	Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes
IUPAC Name	(2S)-1-chloro-4-(5-penta-1,3-diynylthiophen-2-yl)but-3-yn-2-ol
SMILES (Canonical)	CC#CC#CC1=CC=C(S1)C#CC(CCl)O
SMILES (Isomeric)	CC#CC#CC1=CC=C(S1)C#C[C@@H](CCl)O
InChI	InChI=1S/C13H9ClOS/c1-2-3-4-5-12-8-9-13(16-12)7-6-11(15)10-14/h8-9,11,15H,10H2,1H3/t11-/m0/s1
InChI Key	YSYBCKHAFOAQDX-NSHDSACASA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₃H₉ClOS
Molecular Weight	248.73 g/mol
Exact Mass	248.0062638 g/mol
Topological Polar Surface Area (TPSA)	48.50 Å²
XlogP	3.00
Atomic LogP (AlogP)	2.07
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	1

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	-	0.7281	72.81%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6254	62.54%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9395	93.95%
OATP1B3 inhibitior	+	0.9496	94.96%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8515	85.15%
P-glycoprotein inhibitior	-	0.9623	96.23%
P-glycoprotein substrate	-	0.9221	92.21%
CYP3A4 substrate	-	0.5561	55.61%
CYP2C9 substrate	-	0.6014	60.14%
CYP2D6 substrate	-	0.7647	76.47%
CYP3A4 inhibition	-	0.7649	76.49%
CYP2C9 inhibition	-	0.5886	58.86%
CYP2C19 inhibition	+	0.6341	63.41%
CYP2D6 inhibition	-	0.8057	80.57%
CYP1A2 inhibition	+	0.5505	55.05%
CYP2C8 inhibition	-	0.8437	84.37%
CYP inhibitory promiscuity	+	0.5625	56.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.5517	55.17%
Carcinogenicity (trinary)	Danger	0.4593	45.93%
Eye corrosion	+	0.5192	51.92%
Eye irritation	-	0.9326	93.26%
Skin irritation	+	0.5715	57.15%
Skin corrosion	+	0.5684	56.84%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5756	57.56%
Micronuclear	-	0.7956	79.56%
Hepatotoxicity	+	0.6233	62.33%
skin sensitisation	+	0.5812	58.12%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6230	62.30%
Acute Oral Toxicity (c)	II	0.6676	66.76%
Estrogen receptor binding	+	0.6345	63.45%
Androgen receptor binding	+	0.5563	55.63%
Thyroid receptor binding	+	0.6241	62.41%
Glucocorticoid receptor binding	+	0.6628	66.28%
Aromatase binding	+	0.5879	58.79%
PPAR gamma	+	0.7290	72.90%
Honey bee toxicity	-	0.8912	89.12%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.5732	57.32%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	95.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.33%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.06%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.62%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	86.08%	90.17%
CHEMBL4208	P20618	Proteasome component C5	81.85%	90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.