5-Oxooctanal

Details

• Internal ID: 9d06d74c-c9ea-4e8d-b8fc-69b253b84e39
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
• IUPAC Name: 5-oxooctanal
• SMILES (Canonical): CCCC(=O)CCCC=O
• SMILES (Isomeric): CCCC(=O)CCCC=O
• InChI: InChI=1S/C8H14O2/c1-2-5-8(10)6-3-4-7-9/h7H,2-6H2,1H3
• InChI Key: NKKMPIXWEPUSCG-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄O₂
• Molecular Weight: 142.20 g/mol
• Exact Mass: 142.099379685 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.72
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 5-ketooctanal
• 30880-59-2
• SCHEMBL8361803
• DTXSID30501732

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.9333	93.33%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6154	61.54%
OATP2B1 inhibitior	-	0.8413	84.13%
OATP1B1 inhibitior	+	0.8686	86.86%
OATP1B3 inhibitior	+	0.9424	94.24%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9286	92.86%
P-glycoprotein inhibitior	-	0.9914	99.14%
P-glycoprotein substrate	-	0.8882	88.82%
CYP3A4 substrate	-	0.6448	64.48%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7742	77.42%
CYP3A4 inhibition	-	0.9712	97.12%
CYP2C9 inhibition	-	0.9063	90.63%
CYP2C19 inhibition	-	0.9420	94.20%
CYP2D6 inhibition	-	0.9444	94.44%
CYP1A2 inhibition	+	0.5305	53.05%
CYP2C8 inhibition	-	0.9670	96.70%
CYP inhibitory promiscuity	-	0.8964	89.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6043	60.43%
Carcinogenicity (trinary)	Non-required	0.6960	69.60%
Eye corrosion	+	0.9818	98.18%
Eye irritation	+	0.9754	97.54%
Skin irritation	+	0.6923	69.23%
Skin corrosion	-	0.8386	83.86%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5556	55.56%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.6426	64.26%
skin sensitisation	+	0.5079	50.79%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.8295	82.95%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.5767	57.67%
Acute Oral Toxicity (c)	III	0.7115	71.15%
Estrogen receptor binding	-	0.9788	97.88%
Androgen receptor binding	-	0.9620	96.20%
Thyroid receptor binding	-	0.8708	87.08%
Glucocorticoid receptor binding	-	0.8677	86.77%
Aromatase binding	-	0.8351	83.51%
PPAR gamma	-	0.7687	76.87%
Honey bee toxicity	-	0.9813	98.13%
Biodegradation	+	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.6736	67.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.49%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.29%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.11%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	88.47%	83.82%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.67%	92.08%

Plants that contains it

• Sarracenia flava

Cross-Links

• PubChem: 12538121
• LOTUS: LTS0265576
• wikiData: Q82354279