4-Octyne

Details

• Internal ID: 07bee958-7107-4add-ac7d-c912d7fca1b7
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Acetylenes > Alkynes > Terminal alkynes
• IUPAC Name: oct-4-yne
• SMILES (Canonical): CCCC#CCCC
• SMILES (Isomeric): CCCC#CCCC
• InChI: InChI=1S/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H3
• InChI Key: GZTNBKQTTZSQNS-UHFFFAOYSA-N
• Popularity: 365 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₄
• Molecular Weight: 110.20 g/mol
• Exact Mass: 110.109550447 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• Oct-4-yne
• Dipropylacetylene
• 1,2-Dipropylacetylene
• IJI0Q2V1Z6
• EINECS 217-730-2
• UNII-IJI0Q2V1Z6
• n-C3H7C.$.CC3H7
• DTXSID6074338
• RefChem:100251
• DTXCID2036085
• GZTNBKQTTZSQNS-UHFFFAOYSA-N
• InChI=1/C8H14/c1-3-5-7-8-6-4-2/h3-6H2,1-2H
• 1942-45-6
• MFCD00009471
• 4-Octyne, 99%
• 3-dithylacetylene
• SCHEMBL55369
• SCHEMBL293130
• SCHEMBL2120750
• SCHEMBL3407393
• SCHEMBL3923587
• SCHEMBL5167647
• AKOS015903071
• LS-13466
• DB-044852
• NS00026328
• O0127
• D91807
• F494126
• Q230017

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	+	0.9570	95.70%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Lysosomes	0.4694	46.94%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9567	95.67%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9089	90.89%
P-glycoprotein inhibitior	-	0.9824	98.24%
P-glycoprotein substrate	-	0.9616	96.16%
CYP3A4 substrate	-	0.7763	77.63%
CYP2C9 substrate	-	0.8281	82.81%
CYP2D6 substrate	-	0.7406	74.06%
CYP3A4 inhibition	-	0.9665	96.65%
CYP2C9 inhibition	-	0.8770	87.70%
CYP2C19 inhibition	-	0.9258	92.58%
CYP2D6 inhibition	-	0.9427	94.27%
CYP1A2 inhibition	-	0.6105	61.05%
CYP2C8 inhibition	-	0.9865	98.65%
CYP inhibitory promiscuity	-	0.7011	70.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5200	52.00%
Carcinogenicity (trinary)	Non-required	0.5209	52.09%
Eye corrosion	+	0.9773	97.73%
Eye irritation	+	0.9970	99.70%
Skin irritation	+	0.7165	71.65%
Skin corrosion	-	0.9914	99.14%
Ames mutagenesis	-	0.9678	96.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.6085	60.85%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.7552	75.52%
skin sensitisation	+	0.8874	88.74%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	0.5083	50.83%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	+	0.6860	68.60%
Acute Oral Toxicity (c)	III	0.6547	65.47%
Estrogen receptor binding	-	0.9370	93.70%
Androgen receptor binding	-	0.8942	89.42%
Thyroid receptor binding	-	0.7878	78.78%
Glucocorticoid receptor binding	-	0.9277	92.77%
Aromatase binding	-	0.8902	89.02%
PPAR gamma	-	0.8811	88.11%
Honey bee toxicity	-	0.9439	94.39%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9511	95.11%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	92.21%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	88.48%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.61%	98.95%

Plants that contains it

• Artemisia annua
• Artemisia carvifolia

Cross-Links

• PubChem: 16029
• NPASS: NPC127963