n-Pentylmalonic acid

Details

• Internal ID: 4f6a035d-72ee-4e7a-bc00-381e4e6beba7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 2-pentylpropanedioic acid
• SMILES (Canonical): CCCCCC(C(=O)O)C(=O)O
• SMILES (Isomeric): CCCCCC(C(=O)O)C(=O)O
• InChI: InChI=1S/C8H14O4/c1-2-3-4-5-6(7(9)10)8(11)12/h6H,2-5H2,1H3,(H,9,10)(H,11,12)
• InChI Key: LAWHHRXCBUNWFI-UHFFFAOYSA-N
• Popularity: 15 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: 1.50
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 616-88-6
• Malonic acid, pentyl-
• n-Pentylmalonate
• 2-Pentylmalonic acid
• 2-pentylpropanedioic acid
• Propanedioic acid, pentyl-
• hexandicarbonsaure
• 2-Pentylmalonate
• 2-pentyl-propanedioic acid
• 1,1-Hexanedicarboxylic acid
• SCHEMBL268595
• DTXSID90210611
• NSC521917
• AKOS006275698
• NSC 521917
• NSC-521917

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7446	74.46%
Caco-2	-	0.5479	54.79%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7123	71.23%
OATP2B1 inhibitior	-	0.8339	83.39%
OATP1B1 inhibitior	+	0.9304	93.04%
OATP1B3 inhibitior	+	0.9529	95.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9593	95.93%
P-glycoprotein inhibitior	-	0.9861	98.61%
P-glycoprotein substrate	-	0.9625	96.25%
CYP3A4 substrate	-	0.7280	72.80%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8908	89.08%
CYP3A4 inhibition	-	0.8904	89.04%
CYP2C9 inhibition	-	0.8615	86.15%
CYP2C19 inhibition	-	0.9129	91.29%
CYP2D6 inhibition	-	0.9070	90.70%
CYP1A2 inhibition	-	0.6517	65.17%
CYP2C8 inhibition	-	0.9908	99.08%
CYP inhibitory promiscuity	-	0.9464	94.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8142	81.42%
Carcinogenicity (trinary)	Non-required	0.6867	68.67%
Eye corrosion	-	0.6279	62.79%
Eye irritation	+	0.9068	90.68%
Skin irritation	-	0.7423	74.23%
Skin corrosion	-	0.6764	67.64%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7581	75.81%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	+	0.6449	64.49%
skin sensitisation	-	0.8571	85.71%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.7225	72.25%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8275	82.75%
Estrogen receptor binding	-	0.8737	87.37%
Androgen receptor binding	-	0.6014	60.14%
Thyroid receptor binding	-	0.7901	79.01%
Glucocorticoid receptor binding	-	0.7283	72.83%
Aromatase binding	-	0.8890	88.90%
PPAR gamma	-	0.4889	48.89%
Honey bee toxicity	-	0.9966	99.66%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6177	61.77%
Fish aquatic toxicity	+	0.9741	97.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.28%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.85%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.13%	93.56%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.49%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.05%	85.94%
CHEMBL221	P23219	Cyclooxygenase-1	83.68%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.66%	92.86%
CHEMBL1907	P15144	Aminopeptidase N	83.03%	93.31%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.86%	100.00%

Plants that contains it

• Bellis perennis

Cross-Links

• PubChem: 12034
• LOTUS: LTS0204124
• wikiData: Q83085369