(1S,5R,6R)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane

Details

• Internal ID: 88de1fa6-704c-4657-aae7-aa9b28fe56ae
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: (1S,5R,6R)-5-chloro-2-octa-2,4,6-triynylidene-3,7-dioxabicyclo[4.1.0]heptane
• InChI: InChI=1S/C13H9ClO2/c1-2-3-4-5-6-7-8-11-13-12(16-13)10(14)9-15-11/h8,10,12-13H,9H2,1H3/t10-,12+,13-/m1/s1
• InChI Key: BMWMYKCPRLRDBC-KGYLQXTDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₉ClO₂
• Molecular Weight: 232.66 g/mol
• Exact Mass: 232.0291072 g/mol
• Topological Polar Surface Area (TPSA): 21.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9891	98.91%
Caco-2	-	0.7022	70.22%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4788	47.88%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9061	90.61%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8670	86.70%
P-glycoprotein inhibitior	-	0.9414	94.14%
P-glycoprotein substrate	-	0.8507	85.07%
CYP3A4 substrate	+	0.5075	50.75%
CYP2C9 substrate	-	0.7991	79.91%
CYP2D6 substrate	-	0.8152	81.52%
CYP3A4 inhibition	-	0.9286	92.86%
CYP2C9 inhibition	-	0.7854	78.54%
CYP2C19 inhibition	-	0.5266	52.66%
CYP2D6 inhibition	-	0.8944	89.44%
CYP1A2 inhibition	-	0.5135	51.35%
CYP2C8 inhibition	-	0.8543	85.43%
CYP inhibitory promiscuity	-	0.6079	60.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7313	73.13%
Carcinogenicity (trinary)	Non-required	0.7004	70.04%
Eye corrosion	-	0.8657	86.57%
Eye irritation	-	0.9704	97.04%
Skin irritation	+	0.5199	51.99%
Skin corrosion	-	0.7824	78.24%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6240	62.40%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	-	0.6141	61.41%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.6073	60.73%
Acute Oral Toxicity (c)	III	0.4133	41.33%
Estrogen receptor binding	+	0.6254	62.54%
Androgen receptor binding	-	0.6006	60.06%
Thyroid receptor binding	+	0.5304	53.04%
Glucocorticoid receptor binding	+	0.5402	54.02%
Aromatase binding	-	0.5638	56.38%
PPAR gamma	-	0.5148	51.48%
Honey bee toxicity	-	0.6002	60.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.4719	47.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.26%	91.11%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	87.55%	96.42%
CHEMBL3401	O75469	Pregnane X receptor	85.78%	94.73%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.81%	95.58%
CHEMBL1951	P21397	Monoamine oxidase A	84.50%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.74%	95.56%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.41%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.07%	96.09%

Plants that contains it

• Anaphalis triplinervis

Cross-Links

• PubChem: 162923511
• LOTUS: LTS0052887
• wikiData: Q104938623