4,4-Dideuterionon-8-enoic acid

Details

• Internal ID: 4f1028b2-c265-4990-be96-05a9c1a40d7b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 4,4-dideuterionon-8-enoic acid
• InChI: InChI=1S/C9H16O2/c1-2-3-4-5-6-7-8-9(10)11/h2H,1,3-8H2,(H,10,11)/i6D2
• InChI Key: AWQOXJOAQMCOED-NCYHJHSESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 158.23 g/mol
• Exact Mass: 158.127583241 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.60
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9651	96.51%
Caco-2	+	0.6753	67.53%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5284	52.84%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9180	91.80%
OATP1B3 inhibitior	+	0.8799	87.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9043	90.43%
P-glycoprotein inhibitior	-	0.9742	97.42%
P-glycoprotein substrate	-	0.9511	95.11%
CYP3A4 substrate	-	0.6536	65.36%
CYP2C9 substrate	+	0.6302	63.02%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.9301	93.01%
CYP2C9 inhibition	-	0.8255	82.55%
CYP2C19 inhibition	-	0.9366	93.66%
CYP2D6 inhibition	-	0.9628	96.28%
CYP1A2 inhibition	-	0.5439	54.39%
CYP2C8 inhibition	-	0.8874	88.74%
CYP inhibitory promiscuity	-	0.9748	97.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6535	65.35%
Carcinogenicity (trinary)	Non-required	0.6737	67.37%
Eye corrosion	+	0.9609	96.09%
Eye irritation	+	0.7759	77.59%
Skin irritation	+	0.7104	71.04%
Skin corrosion	-	0.7458	74.58%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7016	70.16%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7299	72.99%
skin sensitisation	+	0.8375	83.75%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.8883	88.83%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5859	58.59%
Acute Oral Toxicity (c)	III	0.8594	85.94%
Estrogen receptor binding	-	0.7253	72.53%
Androgen receptor binding	-	0.9040	90.40%
Thyroid receptor binding	-	0.7948	79.48%
Glucocorticoid receptor binding	-	0.5418	54.18%
Aromatase binding	-	0.6802	68.02%
PPAR gamma	+	0.5902	59.02%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8288	82.88%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	0.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.33%	99.17%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	89.94%	91.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.21%	91.11%
CHEMBL1829	O15379	Histone deacetylase 3	86.08%	95.00%
CHEMBL2581	P07339	Cathepsin D	85.48%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	84.92%	97.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	82.17%	92.26%
CHEMBL221	P23219	Cyclooxygenase-1	82.08%	90.17%

Plants that contains it

• Bupleurum chinense

Cross-Links

• PubChem: 10820841
• NPASS: NPC42554