3-Dodecen-1-yne, (E)-

Details

• Internal ID: 6d32e431-e4d9-42a3-9938-ff5a58b4bbbd
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Enynes
• IUPAC Name: (E)-dodec-3-en-1-yne
• SMILES (Canonical): CCCCCCCCC=CC#C
• SMILES (Isomeric): CCCCCCCC/C=C/C#C
• InChI: InChI=1S/C12H20/c1-3-5-7-9-11-12-10-8-6-4-2/h1,5,7H,4,6,8-12H2,2H3/b7-5+
• InChI Key: VQZGBGFNRFCWOH-FNORWQNLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀
• Molecular Weight: 164.29 g/mol
• Exact Mass: 164.156500638 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 3.93
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• 3-dodecene-1-yne
• 25091-25-2
• (E)-3-Dodecen-1-yne
• (3E)-3-Dodecen-1-yne
• (3E)-3-Dodecen-1-yne #
• VQZGBGFNRFCWOH-FNORWQNLSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.9731	97.31%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.4237	42.37%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.8395	83.95%
OATP1B3 inhibitior	+	0.9247	92.47%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8107	81.07%
P-glycoprotein inhibitior	-	0.9731	97.31%
P-glycoprotein substrate	-	0.9391	93.91%
CYP3A4 substrate	-	0.6690	66.90%
CYP2C9 substrate	-	0.6093	60.93%
CYP2D6 substrate	-	0.7826	78.26%
CYP3A4 inhibition	-	0.9766	97.66%
CYP2C9 inhibition	-	0.8801	88.01%
CYP2C19 inhibition	-	0.9088	90.88%
CYP2D6 inhibition	-	0.9441	94.41%
CYP1A2 inhibition	+	0.6338	63.38%
CYP2C8 inhibition	-	0.8368	83.68%
CYP inhibitory promiscuity	-	0.5347	53.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.5121	51.21%
Eye corrosion	+	0.9625	96.25%
Eye irritation	-	0.5000	50.00%
Skin irritation	+	0.8718	87.18%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4256	42.56%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5038	50.38%
skin sensitisation	+	0.9585	95.85%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9970	99.70%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.8116	81.16%
Estrogen receptor binding	-	0.7932	79.32%
Androgen receptor binding	-	0.7131	71.31%
Thyroid receptor binding	-	0.5386	53.86%
Glucocorticoid receptor binding	-	0.6898	68.98%
Aromatase binding	-	0.7442	74.42%
PPAR gamma	+	0.5740	57.40%
Honey bee toxicity	-	0.9890	98.90%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	+	0.9353	93.53%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	98.42%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.59%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	94.38%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.83%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	91.54%	92.86%
CHEMBL2581	P07339	Cathepsin D	91.41%	98.95%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.27%	91.81%
CHEMBL2039	P27338	Monoamine oxidase B	85.40%	92.51%
CHEMBL1781	P11387	DNA topoisomerase I	83.30%	97.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.89%	97.29%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.88%	85.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.35%	96.00%
CHEMBL1907	P15144	Aminopeptidase N	82.33%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.86%	96.09%
CHEMBL2885	P07451	Carbonic anhydrase III	81.75%	87.45%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.02%	100.00%

Plants that contains it

• Wurfbainia neoaurantiaca

Cross-Links

• PubChem: 5367346
• NPASS: NPC185833