Octanedioic acid-carboxy-14C

Details

• Internal ID: 49ec125a-f834-471b-a35d-c0bcf37f7601
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (1,8-14C2)octanedioic acid
• SMILES (Canonical): C(CCCC(=O)O)CCC(=O)O
• SMILES (Isomeric): C(CCC[14C](=O)O)CC[14C](=O)O
• InChI: InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)/i7+2,8+2
• InChI Key: TYFQFVWCELRYAO-SHGRYJKJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₄
• Molecular Weight: 178.18 g/mol
• Exact Mass: 178.09569290 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.50
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

• (1,8-14C2)octanedioic acid
• 115918-63-3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6806	68.06%
Caco-2	+	0.7334	73.34%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8984	89.84%
OATP2B1 inhibitior	-	0.8417	84.17%
OATP1B1 inhibitior	+	0.9696	96.96%
OATP1B3 inhibitior	+	0.9623	96.23%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9420	94.20%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.9777	97.77%
CYP3A4 substrate	-	0.7126	71.26%
CYP2C9 substrate	+	0.6532	65.32%
CYP2D6 substrate	-	0.8621	86.21%
CYP3A4 inhibition	-	0.9600	96.00%
CYP2C9 inhibition	-	0.9390	93.90%
CYP2C19 inhibition	-	0.9762	97.62%
CYP2D6 inhibition	-	0.9729	97.29%
CYP1A2 inhibition	-	0.9046	90.46%
CYP2C8 inhibition	-	0.9885	98.85%
CYP inhibitory promiscuity	-	0.9927	99.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8035	80.35%
Carcinogenicity (trinary)	Non-required	0.7514	75.14%
Eye corrosion	+	0.8498	84.98%
Eye irritation	+	0.9862	98.62%
Skin irritation	-	0.8721	87.21%
Skin corrosion	-	0.9639	96.39%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5822	58.22%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5072	50.72%
skin sensitisation	-	0.9278	92.78%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.8950	89.50%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	IV	0.6448	64.48%
Estrogen receptor binding	-	0.9292	92.92%
Androgen receptor binding	-	0.9403	94.03%
Thyroid receptor binding	-	0.9052	90.52%
Glucocorticoid receptor binding	-	0.6996	69.96%
Aromatase binding	-	0.8627	86.27%
PPAR gamma	-	0.6463	64.63%
Honey bee toxicity	-	0.8614	86.14%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5689	56.89%
Fish aquatic toxicity	+	0.7418	74.18%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	2.8 nM	Potency	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	5 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	91.31%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	90.44%	83.82%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	88.14%	92.26%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	82.34%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.23%	91.11%

Plants that contains it

• Hibiscus syriacus
• Ruta graveolens

Cross-Links

• PubChem: 10035160
• NPASS: NPC91620