2-Chloro-6-(6-prop-1-ynyldithiin-3-yl)hexa-3,5-diyn-1-ol

Details

• Internal ID: 952791b1-9c22-4c3a-9293-8e8ce963f398
• Taxonomy: Organoheterocyclic compounds > Dithiins
• IUPAC Name: 2-chloro-6-(6-prop-1-ynyldithiin-3-yl)hexa-3,5-diyn-1-ol
• SMILES (Canonical): CC#CC1=CC=C(SS1)C#CC#CC(CO)Cl
• SMILES (Isomeric): CC#CC1=CC=C(SS1)C#CC#CC(CO)Cl
• InChI: InChI=1S/C13H9ClOS2/c1-2-5-12-8-9-13(17-16-12)7-4-3-6-11(14)10-15/h8-9,11,15H,10H2,1H3
• InChI Key: DVNOOUAYLUAOAH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₉ClOS₂
• Molecular Weight: 280.80 g/mol
• Exact Mass: 279.9783349 g/mol
• Topological Polar Surface Area (TPSA): 70.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9862	98.62%
Caco-2	-	0.7044	70.44%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5070	50.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9130	91.30%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8852	88.52%
P-glycoprotein inhibitior	-	0.9503	95.03%
P-glycoprotein substrate	-	0.8612	86.12%
CYP3A4 substrate	-	0.5936	59.36%
CYP2C9 substrate	-	0.8146	81.46%
CYP2D6 substrate	-	0.8269	82.69%
CYP3A4 inhibition	-	0.6353	63.53%
CYP2C9 inhibition	-	0.5219	52.19%
CYP2C19 inhibition	+	0.5782	57.82%
CYP2D6 inhibition	-	0.8544	85.44%
CYP1A2 inhibition	+	0.5497	54.97%
CYP2C8 inhibition	-	0.8552	85.52%
CYP inhibitory promiscuity	+	0.6061	60.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6413	64.13%
Carcinogenicity (trinary)	Non-required	0.6595	65.95%
Eye corrosion	-	0.8097	80.97%
Eye irritation	-	0.9003	90.03%
Skin irritation	-	0.5726	57.26%
Skin corrosion	-	0.5540	55.40%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6135	61.35%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6026	60.26%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	II	0.4607	46.07%
Estrogen receptor binding	+	0.7257	72.57%
Androgen receptor binding	-	0.5778	57.78%
Thyroid receptor binding	+	0.6488	64.88%
Glucocorticoid receptor binding	+	0.7652	76.52%
Aromatase binding	+	0.7032	70.32%
PPAR gamma	+	0.7846	78.46%
Honey bee toxicity	-	0.8516	85.16%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7981	79.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.69%	83.57%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.62%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.69%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	84.17%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.38%	97.29%

Plants that contains it

• Ambrosia chamissonis

Cross-Links

• PubChem: 14777881
• LOTUS: LTS0137726
• wikiData: Q104990234