3-(2,5-Dimethylbenzo[d][1,3]dioxol-2-yl)propanoic acid

Details

• Internal ID: 91131b49-d70a-481d-ba2c-f7b3a703169d
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 3-(2,5-dimethyl-1,3-benzodioxol-2-yl)propanoic acid
• SMILES (Canonical): CC1=CC2=C(C=C1)OC(O2)(C)CCC(=O)O
• SMILES (Isomeric): CC1=CC2=C(C=C1)OC(O2)(C)CCC(=O)O
• InChI: InChI=1S/C12H14O4/c1-8-3-4-9-10(7-8)16-12(2,15-9)6-5-11(13)14/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChI Key: AMNGHGQATMMOQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	+	0.9161	91.61%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7687	76.87%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8968	89.68%
OATP1B3 inhibitior	+	0.8922	89.22%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.5893	58.93%
P-glycoprotein inhibitior	-	0.9631	96.31%
P-glycoprotein substrate	-	0.9568	95.68%
CYP3A4 substrate	-	0.6066	60.66%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8529	85.29%
CYP3A4 inhibition	-	0.8440	84.40%
CYP2C9 inhibition	-	0.9068	90.68%
CYP2C19 inhibition	-	0.8761	87.61%
CYP2D6 inhibition	-	0.9157	91.57%
CYP1A2 inhibition	-	0.5110	51.10%
CYP2C8 inhibition	-	0.8010	80.10%
CYP inhibitory promiscuity	-	0.9290	92.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.5731	57.31%
Eye corrosion	-	0.9690	96.90%
Eye irritation	+	0.7457	74.57%
Skin irritation	-	0.5849	58.49%
Skin corrosion	-	0.8323	83.23%
Ames mutagenesis	-	0.7644	76.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.6588	65.88%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5931	59.31%
skin sensitisation	-	0.6096	60.96%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6586	65.86%
Acute Oral Toxicity (c)	III	0.7421	74.21%
Estrogen receptor binding	-	0.6915	69.15%
Androgen receptor binding	-	0.6199	61.99%
Thyroid receptor binding	-	0.7455	74.55%
Glucocorticoid receptor binding	-	0.8019	80.19%
Aromatase binding	-	0.6540	65.40%
PPAR gamma	-	0.7506	75.06%
Honey bee toxicity	-	0.9803	98.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8617	86.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.66%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.56%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.43%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.12%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.16%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.07%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.02%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	85.57%	83.82%
CHEMBL4208	P20618	Proteasome component C5	83.89%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.44%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.98%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 115062878
• LOTUS: LTS0012229
• wikiData: Q104914760