2-(2-Methylprop-1-enyl)oxane-4-carboxylic acid

Details

• Internal ID: fff71122-57ea-4d0a-b88c-059a3617150e
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: 2-(2-methylprop-1-enyl)oxane-4-carboxylic acid
• SMILES (Canonical): CC(=CC1CC(CCO1)C(=O)O)C
• SMILES (Isomeric): CC(=CC1CC(CCO1)C(=O)O)C
• InChI: InChI=1S/C10H16O3/c1-7(2)5-9-6-8(10(11)12)3-4-13-9/h5,8-9H,3-4,6H2,1-2H3,(H,11,12)
• InChI Key: PHYRDHNRZZXQPO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₃
• Molecular Weight: 184.23 g/mol
• Exact Mass: 184.109944368 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9732	97.32%
Caco-2	+	0.6621	66.21%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8982	89.82%
OATP2B1 inhibitior	-	0.8320	83.20%
OATP1B1 inhibitior	+	0.9458	94.58%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8835	88.35%
P-glycoprotein inhibitior	-	0.9888	98.88%
P-glycoprotein substrate	-	0.9375	93.75%
CYP3A4 substrate	-	0.5251	52.51%
CYP2C9 substrate	+	0.6346	63.46%
CYP2D6 substrate	-	0.8851	88.51%
CYP3A4 inhibition	-	0.8861	88.61%
CYP2C9 inhibition	-	0.8297	82.97%
CYP2C19 inhibition	-	0.8408	84.08%
CYP2D6 inhibition	-	0.9106	91.06%
CYP1A2 inhibition	-	0.8336	83.36%
CYP2C8 inhibition	-	0.9172	91.72%
CYP inhibitory promiscuity	-	0.8996	89.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.6473	64.73%
Eye corrosion	-	0.8141	81.41%
Eye irritation	+	0.5941	59.41%
Skin irritation	-	0.7015	70.15%
Skin corrosion	-	0.9555	95.55%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7396	73.96%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.5379	53.79%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6157	61.57%
Acute Oral Toxicity (c)	III	0.6723	67.23%
Estrogen receptor binding	-	0.9365	93.65%
Androgen receptor binding	-	0.7603	76.03%
Thyroid receptor binding	-	0.7349	73.49%
Glucocorticoid receptor binding	-	0.8236	82.36%
Aromatase binding	-	0.8980	89.80%
PPAR gamma	-	0.5839	58.39%
Honey bee toxicity	-	0.8207	82.07%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.7971	79.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	96.31%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.67%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.91%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.49%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.10%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.85%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.19%	93.00%

Plants that contains it

• Sibiraea angustata

Cross-Links

• PubChem: 129995165
• LOTUS: LTS0164200
• wikiData: Q105209315