2,4-Dimethylpimelic acid

Details

• Internal ID: 0027ec9e-3273-45dc-a522-dd72d63451fd
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2,4-dimethylheptanedioic acid
• SMILES (Canonical): CC(CCC(=O)O)CC(C)C(=O)O
• SMILES (Isomeric): CC(CCC(=O)O)CC(C)C(=O)O
• InChI: InChI=1S/C9H16O4/c1-6(3-4-8(10)11)5-7(2)9(12)13/h6-7H,3-5H2,1-2H3,(H,10,11)(H,12,13)
• InChI Key: TVWOTZQAXZHSLO-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₄
• Molecular Weight: 188.22 g/mol
• Exact Mass: 188.10485899 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 2,4-Dimethylheptanedioic acid
• 2,4-dimethyl-heptanedioic acid
• SCHEMBL14360366
• CHEBI:89874
• 2,4-Dimethylheptanedioic acid #
• TVWOTZQAXZHSLO-UHFFFAOYSA-N
• Heptanedioic acid, 2,4-dimethyl-
• Q27162058

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9051	90.51%
Caco-2	-	0.5226	52.26%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7790	77.90%
OATP2B1 inhibitior	-	0.8258	82.58%
OATP1B1 inhibitior	+	0.9078	90.78%
OATP1B3 inhibitior	+	0.9591	95.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9673	96.73%
P-glycoprotein inhibitior	-	0.9768	97.68%
P-glycoprotein substrate	-	0.9433	94.33%
CYP3A4 substrate	-	0.6879	68.79%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.9445	94.45%
CYP2C9 inhibition	-	0.9538	95.38%
CYP2C19 inhibition	-	0.9800	98.00%
CYP2D6 inhibition	-	0.9629	96.29%
CYP1A2 inhibition	-	0.7030	70.30%
CYP2C8 inhibition	-	0.9948	99.48%
CYP inhibitory promiscuity	-	0.9916	99.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7115	71.15%
Carcinogenicity (trinary)	Non-required	0.7983	79.83%
Eye corrosion	+	0.8039	80.39%
Eye irritation	-	0.5889	58.89%
Skin irritation	-	0.8587	85.87%
Skin corrosion	-	0.9018	90.18%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6996	69.96%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5503	55.03%
skin sensitisation	-	0.8709	87.09%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.8307	83.07%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	-	0.7335	73.35%
Acute Oral Toxicity (c)	III	0.9036	90.36%
Estrogen receptor binding	-	0.8078	80.78%
Androgen receptor binding	-	0.7730	77.30%
Thyroid receptor binding	-	0.8615	86.15%
Glucocorticoid receptor binding	-	0.8707	87.07%
Aromatase binding	-	0.8991	89.91%
PPAR gamma	-	0.7558	75.58%
Honey bee toxicity	-	0.9734	97.34%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	+	0.9076	90.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.05%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.70%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	93.88%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.32%	93.56%
CHEMBL236	P41143	Delta opioid receptor	86.19%	99.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.13%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.89%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.92%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.53%	96.47%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.41%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.35%	91.11%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 543862
• LOTUS: LTS0225769
• wikiData: Q27162058