2-(5-Hydroxy-4-methylpentyl)-2-methylbenzo[d][1,3]dioxole-5-carboxylic acid

Details

• Internal ID: b1ce9864-5e4c-405e-8d10-ec3c1a0ad320
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 2-(5-hydroxy-4-methylpentyl)-2-methyl-1,3-benzodioxole-5-carboxylic acid
• InChI: InChI=1S/C15H20O5/c1-10(9-16)4-3-7-15(2)19-12-6-5-11(14(17)18)8-13(12)20-15/h5-6,8,10,16H,3-4,7,9H2,1-2H3,(H,17,18)
• InChI Key: JSNPDAUBFGLASJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.67
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9585	95.85%
Caco-2	+	0.7417	74.17%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8420	84.20%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9262	92.62%
OATP1B3 inhibitior	+	0.9120	91.20%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6352	63.52%
BSEP inhibitior	-	0.8737	87.37%
P-glycoprotein inhibitior	-	0.9071	90.71%
P-glycoprotein substrate	-	0.8109	81.09%
CYP3A4 substrate	-	0.5476	54.76%
CYP2C9 substrate	+	0.5954	59.54%
CYP2D6 substrate	-	0.8753	87.53%
CYP3A4 inhibition	-	0.6203	62.03%
CYP2C9 inhibition	-	0.8192	81.92%
CYP2C19 inhibition	-	0.7882	78.82%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.5618	56.18%
CYP2C8 inhibition	-	0.7151	71.51%
CYP inhibitory promiscuity	-	0.7982	79.82%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6127	61.27%
Eye corrosion	-	0.9864	98.64%
Eye irritation	-	0.5728	57.28%
Skin irritation	-	0.8119	81.19%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	-	0.7167	71.67%
Human Ether-a-go-go-Related Gene inhibition	-	0.7303	73.03%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6767	67.67%
skin sensitisation	-	0.8323	83.23%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5929	59.29%
Acute Oral Toxicity (c)	III	0.6994	69.94%
Estrogen receptor binding	+	0.7068	70.68%
Androgen receptor binding	-	0.5681	56.81%
Thyroid receptor binding	+	0.6595	65.95%
Glucocorticoid receptor binding	-	0.4753	47.53%
Aromatase binding	+	0.6502	65.02%
PPAR gamma	+	0.7703	77.03%
Honey bee toxicity	-	0.9824	98.24%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9684	96.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.51%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.47%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.72%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.02%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.61%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.67%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.22%	96.00%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	83.11%	89.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.33%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683389
• LOTUS: LTS0256674
• wikiData: Q105134469