2-[3,5-Dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetic acid

Details

• Internal ID: 973cd87f-7ae3-40ed-9bb6-ec33e02a4de7
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2-[3,5-dimethyl-5-(2-methyl-10-phenyldecyl)dioxolan-3-yl]acetic acid
• SMILES (Canonical): CC(CCCCCCCCC1=CC=CC=C1)CC2(CC(OO2)(C)CC(=O)O)C
• SMILES (Isomeric): CC(CCCCCCCCC1=CC=CC=C1)CC2(CC(OO2)(C)CC(=O)O)C
• InChI: InChI=1S/C24H38O4/c1-20(17-23(2)19-24(3,28-27-23)18-22(25)26)13-9-6-4-5-7-10-14-21-15-11-8-12-16-21/h8,11-12,15-16,20H,4-7,9-10,13-14,17-19H2,1-3H3,(H,25,26)
• InChI Key: ZYFCXJKANKAQQT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 6.33
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9625	96.25%
Caco-2	-	0.6260	62.60%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6535	65.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9128	91.28%
OATP1B3 inhibitior	+	0.9008	90.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9375	93.75%
P-glycoprotein inhibitior	-	0.4877	48.77%
P-glycoprotein substrate	-	0.6337	63.37%
CYP3A4 substrate	+	0.5901	59.01%
CYP2C9 substrate	+	0.6409	64.09%
CYP2D6 substrate	-	0.8623	86.23%
CYP3A4 inhibition	-	0.7146	71.46%
CYP2C9 inhibition	-	0.7429	74.29%
CYP2C19 inhibition	-	0.7999	79.99%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.7713	77.13%
CYP2C8 inhibition	-	0.7727	77.27%
CYP inhibitory promiscuity	-	0.9279	92.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6229	62.29%
Eye corrosion	-	0.9655	96.55%
Eye irritation	-	0.9173	91.73%
Skin irritation	-	0.5794	57.94%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7157	71.57%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5761	57.61%
skin sensitisation	-	0.7839	78.39%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6623	66.23%
Acute Oral Toxicity (c)	III	0.5329	53.29%
Estrogen receptor binding	+	0.7551	75.51%
Androgen receptor binding	+	0.6448	64.48%
Thyroid receptor binding	+	0.6855	68.55%
Glucocorticoid receptor binding	+	0.7175	71.75%
Aromatase binding	+	0.6497	64.97%
PPAR gamma	+	0.6919	69.19%
Honey bee toxicity	-	0.9399	93.99%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9522	95.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.18%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.30%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.13%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.99%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.11%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.06%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.50%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.20%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.85%	95.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.18%	96.25%
CHEMBL5028	O14672	ADAM10	83.39%	97.50%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.71%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74947899
• LOTUS: LTS0195317
• wikiData: Q105386089