6,6,7-Trimethyl-3-octyne-2,5-dione

Details

• Internal ID: dc799331-c2ad-42b6-b7fe-789f85a4b000
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones
• IUPAC Name: 6,6,7-trimethyloct-3-yne-2,5-dione
• SMILES (Canonical): CC(C)C(C)(C)C(=O)C#CC(=O)C
• SMILES (Isomeric): CC(C)C(C)(C)C(=O)C#CC(=O)C
• InChI: InChI=1S/C11H16O2/c1-8(2)11(4,5)10(13)7-6-9(3)12/h8H,1-5H3
• InChI Key: UJBNAMSJNYDAJG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₂
• Molecular Weight: 180.24 g/mol
• Exact Mass: 180.115029749 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.83
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• 63922-61-2
• 3-Octyne-2,5-dione, 6,6,7-trimethyl-
• DTXSID10337091
• UJBNAMSJNYDAJG-UHFFFAOYSA-N
• 6,6,7-Trimethyl-3-octyne-2,5-dione #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9844	98.44%
Caco-2	+	0.6411	64.11%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7550	75.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9626	96.26%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8249	82.49%
P-glycoprotein inhibitior	-	0.9522	95.22%
P-glycoprotein substrate	-	0.9397	93.97%
CYP3A4 substrate	-	0.6235	62.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8381	83.81%
CYP3A4 inhibition	-	0.8849	88.49%
CYP2C9 inhibition	-	0.8682	86.82%
CYP2C19 inhibition	-	0.9100	91.00%
CYP2D6 inhibition	-	0.9399	93.99%
CYP1A2 inhibition	-	0.8701	87.01%
CYP2C8 inhibition	-	0.9913	99.13%
CYP inhibitory promiscuity	-	0.8857	88.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5930	59.30%
Carcinogenicity (trinary)	Non-required	0.6256	62.56%
Eye corrosion	+	0.9814	98.14%
Eye irritation	+	0.6475	64.75%
Skin irritation	+	0.7627	76.27%
Skin corrosion	+	0.5508	55.08%
Ames mutagenesis	-	0.9100	91.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5119	51.19%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	+	0.7635	76.35%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.9111	91.11%
Mitochondrial toxicity	-	0.7328	73.28%
Nephrotoxicity	+	0.6665	66.65%
Acute Oral Toxicity (c)	III	0.7425	74.25%
Estrogen receptor binding	-	0.7721	77.21%
Androgen receptor binding	-	0.8735	87.35%
Thyroid receptor binding	-	0.8172	81.72%
Glucocorticoid receptor binding	-	0.8751	87.51%
Aromatase binding	-	0.8001	80.01%
PPAR gamma	-	0.9010	90.10%
Honey bee toxicity	-	0.8364	83.64%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.6283	62.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	91.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.89%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.97%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.56%	97.25%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.24%	92.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.54%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.35%	94.73%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 538570
• NPASS: NPC82829