Bis(2,5-dimethylhexyl) benzene-1,2-dicarboxylate

Details

• Internal ID: 96844ebf-7dc3-4eaa-8b53-92da28a5432e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: bis(2,5-dimethylhexyl) benzene-1,2-dicarboxylate
• SMILES (Canonical): CC(C)CCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)CCC(C)C
• SMILES (Isomeric): CC(C)CCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)CCC(C)C
• InChI: InChI=1S/C24H38O4/c1-17(2)11-13-19(5)15-27-23(25)21-9-7-8-10-22(21)24(26)28-16-20(6)14-12-18(3)4/h7-10,17-20H,11-16H2,1-6H3
• InChI Key: ZYGMNEYWBPNMPT-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): 52.60 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.14
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	+	0.5839	58.39%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.9044	90.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9591	95.91%
OATP1B3 inhibitior	+	0.9377	93.77%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6634	66.34%
P-glycoprotein inhibitior	+	0.7139	71.39%
P-glycoprotein substrate	-	0.8906	89.06%
CYP3A4 substrate	-	0.5789	57.89%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8221	82.21%
CYP3A4 inhibition	-	0.8434	84.34%
CYP2C9 inhibition	-	0.6235	62.35%
CYP2C19 inhibition	-	0.6482	64.82%
CYP2D6 inhibition	-	0.8965	89.65%
CYP1A2 inhibition	-	0.6134	61.34%
CYP2C8 inhibition	-	0.9301	93.01%
CYP inhibitory promiscuity	-	0.7475	74.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5923	59.23%
Carcinogenicity (trinary)	Warning	0.4990	49.90%
Eye corrosion	-	0.9104	91.04%
Eye irritation	-	0.5256	52.56%
Skin irritation	-	0.8702	87.02%
Skin corrosion	-	0.9870	98.70%
Ames mutagenesis	-	0.9800	98.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3707	37.07%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.8244	82.44%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.8576	85.76%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.4781	47.81%
Acute Oral Toxicity (c)	IV	0.6551	65.51%
Estrogen receptor binding	-	0.5802	58.02%
Androgen receptor binding	+	0.6062	60.62%
Thyroid receptor binding	-	0.5302	53.02%
Glucocorticoid receptor binding	+	0.7224	72.24%
Aromatase binding	-	0.5195	51.95%
PPAR gamma	-	0.6573	65.73%
Honey bee toxicity	-	0.9584	95.84%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6855	68.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.77%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	87.64%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.91%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.21%	95.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.25%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.93%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.32%	96.00%

Plants that contains it

• Phyllanthus urinaria

Cross-Links

• PubChem: 162887290
• LOTUS: LTS0120436
• wikiData: Q105386128