CID 23424610

Details

• Internal ID: ce7c61d8-710d-4b19-b4d2-89d579c4148a
• Taxonomy: Organoheterocyclic compounds > Coumarans
• InChI: InChI=1S/C15H15BrO2/c1-2-10-5-3-7-12-14(10)15-13(18-12)9-11(17-15)6-4-8-16/h3,5-8,11,13,15H,2,9H2,1H3
• InChI Key: SKPPEIDJGJGRGK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₅BrO₂
• Molecular Weight: 307.18 g/mol
• Exact Mass: 306.02554 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.90
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

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	+	0.6584	65.84%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Plasma membrane	0.4155	41.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9213	92.13%
OATP1B3 inhibitior	+	0.9634	96.34%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7675	76.75%
P-glycoprotein inhibitior	-	0.8989	89.89%
P-glycoprotein substrate	-	0.7726	77.26%
CYP3A4 substrate	+	0.5235	52.35%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	+	0.4103	41.03%
CYP3A4 inhibition	-	0.8672	86.72%
CYP2C9 inhibition	-	0.5867	58.67%
CYP2C19 inhibition	+	0.7457	74.57%
CYP2D6 inhibition	-	0.8308	83.08%
CYP1A2 inhibition	+	0.8572	85.72%
CYP2C8 inhibition	-	0.7106	71.06%
CYP inhibitory promiscuity	+	0.8600	86.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7082	70.82%
Carcinogenicity (trinary)	Warning	0.4043	40.43%
Eye corrosion	-	0.8167	81.67%
Eye irritation	-	0.9661	96.61%
Skin irritation	+	0.5656	56.56%
Skin corrosion	-	0.7909	79.09%
Ames mutagenesis	+	0.6156	61.56%
Human Ether-a-go-go-Related Gene inhibition	-	0.4172	41.72%
Micronuclear	-	0.5860	58.60%
Hepatotoxicity	+	0.5302	53.02%
skin sensitisation	+	0.7555	75.55%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6051	60.51%
Acute Oral Toxicity (c)	III	0.7154	71.54%
Estrogen receptor binding	+	0.6993	69.93%
Androgen receptor binding	-	0.5184	51.84%
Thyroid receptor binding	-	0.5926	59.26%
Glucocorticoid receptor binding	-	0.7209	72.09%
Aromatase binding	-	0.5052	50.52%
PPAR gamma	+	0.5177	51.77%
Honey bee toxicity	-	0.8033	80.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.7973	79.73%

Targets

Proven Targets:

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	95.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.77%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	91.94%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.83%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.00%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	84.23%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	83.72%	95.93%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.63%	93.99%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.52%	94.80%
CHEMBL2581	P07339	Cathepsin D	82.07%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.06%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.73%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.46%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.02%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23424610
• LOTUS: LTS0106863
• wikiData: Q105254980