4-Nonyne

Details

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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

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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

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20184-91-2
non-4-yne
4-C9H16
Butylpropylacetylene
?4-NONYNE
DTXSID20174015
RAYTXPDVKZFUEI-UHFFFAOYSA-N
MFCD00041650
AKOS015842884
FT-0692563
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 4-Nonyne

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Dendrobium chrysanthum

Cross-Links

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PubChem 140650
NPASS NPC217867