2-(Chloromethylidene)-1,3-benzodioxepine-7-carboxamide

Details

• Internal ID: c4dd25b3-ab7f-4c6d-b6e5-de3ab9fd3c71
• Taxonomy: Benzenoids
• IUPAC Name: 2-(chloromethylidene)-1,3-benzodioxepine-7-carboxamide
• InChI: InChI=1S/C11H8ClNO3/c12-6-10-15-4-3-7-5-8(11(13)14)1-2-9(7)16-10/h1-6H,(H2,13,14)
• InChI Key: SBGGYNNFSVGKKF-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈ClNO₃
• Molecular Weight: 237.64 g/mol
• Exact Mass: 237.0192708 g/mol
• Topological Polar Surface Area (TPSA): 61.60 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.20
• 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	+	1.0000	100.00%
Caco-2	+	0.8388	83.88%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4256	42.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9404	94.04%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4755	47.55%
P-glycoprotein inhibitior	-	0.9291	92.91%
P-glycoprotein substrate	-	0.9118	91.18%
CYP3A4 substrate	-	0.5756	57.56%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8377	83.77%
CYP3A4 inhibition	-	0.7303	73.03%
CYP2C9 inhibition	-	0.6795	67.95%
CYP2C19 inhibition	-	0.6255	62.55%
CYP2D6 inhibition	-	0.8680	86.80%
CYP1A2 inhibition	+	0.5871	58.71%
CYP2C8 inhibition	+	0.4719	47.19%
CYP inhibitory promiscuity	-	0.7414	74.14%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6449	64.49%
Carcinogenicity (trinary)	Non-required	0.5301	53.01%
Eye corrosion	-	0.9619	96.19%
Eye irritation	+	0.9539	95.39%
Skin irritation	-	0.6450	64.50%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6459	64.59%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7608	76.08%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5601	56.01%
Acute Oral Toxicity (c)	III	0.5724	57.24%
Estrogen receptor binding	+	0.8757	87.57%
Androgen receptor binding	-	0.5262	52.62%
Thyroid receptor binding	+	0.6177	61.77%
Glucocorticoid receptor binding	+	0.7817	78.17%
Aromatase binding	+	0.8384	83.84%
PPAR gamma	+	0.8341	83.41%
Honey bee toxicity	-	0.8953	89.53%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5905	59.05%
Fish aquatic toxicity	+	0.8517	85.17%

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	94.36%	91.11%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	91.27%	95.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL4208	P20618	Proteasome component C5	87.73%	90.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.90%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.79%	94.45%
CHEMBL3902	P09211	Glutathione S-transferase Pi	84.16%	93.81%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.86%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.84%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.96%	96.95%
CHEMBL2535	P11166	Glucose transporter	82.24%	98.75%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.02%	87.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.90%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.60%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163065055
• LOTUS: LTS0055447
• wikiData: Q104197138