2,4-Dimethyladipic acid

Details

• Internal ID: 9b55feef-b40a-437b-a8c6-8ff8723d8b62
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2,4-dimethylhexanedioic acid
• SMILES (Canonical): CC(CC(C)C(=O)O)CC(=O)O
• SMILES (Isomeric): CC(CC(C)C(=O)O)CC(=O)O
• InChI: InChI=1S/C8H14O4/c1-5(4-7(9)10)3-6(2)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
• InChI Key: OEEUPULXQBRPEO-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₄
• Molecular Weight: 174.19 g/mol
• Exact Mass: 174.08920892 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• 2,4-Dimethylhexanedioic acid
• 40933-45-7
• SCHEMBL1260792
• CHEBI:89933
• OEEUPULXQBRPEO-UHFFFAOYSA-N
• AKOS006310530
• Q27162116

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8080	80.80%
Caco-2	-	0.5432	54.32%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7456	74.56%
OATP2B1 inhibitior	-	0.8385	83.85%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.9572	95.72%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8963	89.63%
P-glycoprotein inhibitior	-	0.9886	98.86%
P-glycoprotein substrate	-	0.9585	95.85%
CYP3A4 substrate	-	0.7318	73.18%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9545	95.45%
CYP2C9 inhibition	-	0.9639	96.39%
CYP2C19 inhibition	-	0.9733	97.33%
CYP2D6 inhibition	-	0.9656	96.56%
CYP1A2 inhibition	-	0.9383	93.83%
CYP2C8 inhibition	-	0.9960	99.60%
CYP inhibitory promiscuity	-	0.9906	99.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6515	65.15%
Carcinogenicity (trinary)	Non-required	0.7477	74.77%
Eye corrosion	+	0.8337	83.37%
Eye irritation	+	0.8634	86.34%
Skin irritation	-	0.7789	77.89%
Skin corrosion	+	0.7469	74.69%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8137	81.37%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8012	80.12%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.8118	81.18%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.5867	58.67%
Acute Oral Toxicity (c)	III	0.8398	83.98%
Estrogen receptor binding	-	0.9479	94.79%
Androgen receptor binding	-	0.6693	66.93%
Thyroid receptor binding	-	0.8637	86.37%
Glucocorticoid receptor binding	-	0.8864	88.64%
Aromatase binding	-	0.9447	94.47%
PPAR gamma	-	0.8961	89.61%
Honey bee toxicity	-	0.9640	96.40%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8900	89.00%
Fish aquatic toxicity	+	0.7466	74.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.92%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.69%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.54%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.30%	83.82%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.78%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.94%	96.47%
CHEMBL3308	P55212	Caspase-6	80.43%	97.56%
CHEMBL3776	Q14790	Caspase-8	80.29%	97.06%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.19%	96.95%

Plants that contains it

• Typha angustifolia
• Typha orientalis

Cross-Links

• PubChem: 549851
• NPASS: NPC104256