2,2-Dimethylchromene-5-carboxylic acid

Details

• Internal ID: 7728a310-77ed-4d9e-8a21-e22b83c16983
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 2,2-dimethylchromene-5-carboxylic acid
• InChI: InChI=1S/C12H12O3/c1-12(2)7-6-8-9(11(13)14)4-3-5-10(8)15-12/h3-7H,1-2H3,(H,13,14)
• InChI Key: NIJGYQOZSCMMDG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₃
• Molecular Weight: 204.22 g/mol
• Exact Mass: 204.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.57
• H-Bond Acceptor: 2
• 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	+	0.9945	99.45%
Caco-2	+	0.8830	88.30%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7635	76.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9449	94.49%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7812	78.12%
P-glycoprotein inhibitior	-	0.9430	94.30%
P-glycoprotein substrate	-	0.9307	93.07%
CYP3A4 substrate	-	0.6432	64.32%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8812	88.12%
CYP3A4 inhibition	-	0.7656	76.56%
CYP2C9 inhibition	+	0.6182	61.82%
CYP2C19 inhibition	-	0.7467	74.67%
CYP2D6 inhibition	-	0.8729	87.29%
CYP1A2 inhibition	-	0.6922	69.22%
CYP2C8 inhibition	-	0.8499	84.99%
CYP inhibitory promiscuity	-	0.6581	65.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8313	83.13%
Carcinogenicity (trinary)	Non-required	0.6349	63.49%
Eye corrosion	-	0.9555	95.55%
Eye irritation	+	0.9571	95.71%
Skin irritation	+	0.5313	53.13%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7637	76.37%
Micronuclear	-	0.5041	50.41%
Hepatotoxicity	+	0.5366	53.66%
skin sensitisation	-	0.5536	55.36%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.6701	67.01%
Acute Oral Toxicity (c)	III	0.7071	70.71%
Estrogen receptor binding	-	0.4879	48.79%
Androgen receptor binding	-	0.6985	69.85%
Thyroid receptor binding	-	0.5921	59.21%
Glucocorticoid receptor binding	-	0.7959	79.59%
Aromatase binding	-	0.6043	60.43%
PPAR gamma	+	0.5681	56.81%
Honey bee toxicity	-	0.9555	95.55%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	+	0.9579	95.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.38%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	93.22%	81.11%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.52%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.14%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.26%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.84%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.53%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.13%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	84.40%	94.73%

Plants that contains it

• Bhesa paniculata

Cross-Links

• PubChem: 101919791
• LOTUS: LTS0158146
• wikiData: Q105179837