4-Nonyne

Details

• Internal ID: 3fc5039b-1305-4793-bc7e-79dfeff18ee6
• Taxonomy: Hydrocarbons > Unsaturated hydrocarbons > Acetylenes > Alkynes > Terminal alkynes
• IUPAC Name: non-4-yne
• SMILES (Canonical): CCCCC#CCCC
• SMILES (Isomeric): CCCCC#CCCC
• InChI: InChI=1S/C9H16/c1-3-5-7-9-8-6-4-2/h3-7H2,1-2H3
• InChI Key: RAYTXPDVKZFUEI-UHFFFAOYSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₆
• Molecular Weight: 124.22 g/mol
• Exact Mass: 124.125200510 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 20184-91-2
• non-4-yne
• 4-C9H16
• Butylpropylacetylene
• ?4-NONYNE
• DTXSID20174015
• RAYTXPDVKZFUEI-UHFFFAOYSA-N
• MFCD00041650
• AKOS015842884
• FT-0692563
• N0378

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.9612	96.12%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Lysosomes	0.5406	54.06%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9424	94.24%
OATP1B3 inhibitior	+	0.9479	94.79%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9077	90.77%
P-glycoprotein inhibitior	-	0.9801	98.01%
P-glycoprotein substrate	-	0.8996	89.96%
CYP3A4 substrate	-	0.6999	69.99%
CYP2C9 substrate	-	0.8281	82.81%
CYP2D6 substrate	-	0.7406	74.06%
CYP3A4 inhibition	-	0.9686	96.86%
CYP2C9 inhibition	-	0.8818	88.18%
CYP2C19 inhibition	-	0.9238	92.38%
CYP2D6 inhibition	-	0.9429	94.29%
CYP1A2 inhibition	-	0.5475	54.75%
CYP2C8 inhibition	-	0.9618	96.18%
CYP inhibitory promiscuity	-	0.7242	72.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5300	53.00%
Carcinogenicity (trinary)	Non-required	0.6124	61.24%
Eye corrosion	+	0.9810	98.10%
Eye irritation	+	0.9958	99.58%
Skin irritation	+	0.7892	78.92%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6853	68.53%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	+	0.9176	91.76%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	-	0.5973	59.73%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.7319	73.19%
Acute Oral Toxicity (c)	III	0.6351	63.51%
Estrogen receptor binding	-	0.8930	89.30%
Androgen receptor binding	-	0.8121	81.21%
Thyroid receptor binding	-	0.7321	73.21%
Glucocorticoid receptor binding	-	0.9061	90.61%
Aromatase binding	-	0.8869	88.69%
PPAR gamma	-	0.8573	85.73%
Honey bee toxicity	-	0.9797	97.97%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9794	97.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.38%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	90.15%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	89.54%	90.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.89%	92.86%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.03%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.84%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.79%	92.08%
CHEMBL1907	P15144	Aminopeptidase N	84.13%	93.31%
CHEMBL2996	Q05655	Protein kinase C delta	82.64%	97.79%
CHEMBL2885	P07451	Carbonic anhydrase III	80.46%	87.45%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	80.13%	95.00%

Plants that contains it

• Dendrobium chrysanthum

Cross-Links

• PubChem: 140650
• NPASS: NPC217867