5-Methylundecane

Details

Top
Internal ID e178686d-7d2c-429a-a9e4-5723bcd251af
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
IUPAC Name 5-methylundecane
SMILES (Canonical) CCCCCCC(C)CCCC
SMILES (Isomeric) CCCCCCC(C)CCCC
InChI InChI=1S/C12H26/c1-4-6-8-9-11-12(3)10-7-5-2/h12H,4-11H2,1-3H3
InChI Key QULNVKABFWNUCW-UHFFFAOYSA-N
Popularity 40 references in papers

Physical and Chemical Properties

Top
Molecular Formula C12H26
Molecular Weight 170.33 g/mol
Exact Mass 170.203450829 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.78
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

Top
Undecane, 5-methyl-
1632-70-8
UNDECANE,5-METHYL-
Methylundecane
5-methyl-undecane
NSC158672
C(CCCCC)C(C)CCCC
QULNVKABFWNUCW-UHFFFAOYSA-N
DTXSID201015959
LMFA11000466
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 5-Methylundecane

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 + 0.9506 95.06%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5432 54.32%
OATP2B1 inhibitior - 0.8412 84.12%
OATP1B1 inhibitior + 0.9623 96.23%
OATP1B3 inhibitior + 0.9471 94.71%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7908 79.08%
P-glycoprotein inhibitior - 0.9516 95.16%
P-glycoprotein substrate - 0.8755 87.55%
CYP3A4 substrate - 0.7123 71.23%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.7243 72.43%
CYP3A4 inhibition - 0.9842 98.42%
CYP2C9 inhibition - 0.9267 92.67%
CYP2C19 inhibition - 0.9483 94.83%
CYP2D6 inhibition - 0.9386 93.86%
CYP1A2 inhibition - 0.6549 65.49%
CYP2C8 inhibition - 0.9835 98.35%
CYP inhibitory promiscuity - 0.7959 79.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6000 60.00%
Carcinogenicity (trinary) Non-required 0.6062 60.62%
Eye corrosion + 0.9906 99.06%
Eye irritation + 0.9787 97.87%
Skin irritation + 0.8624 86.24%
Skin corrosion - 0.9704 97.04%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5912 59.12%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.7382 73.82%
skin sensitisation + 0.9268 92.68%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.9086 90.86%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5647 56.47%
Acute Oral Toxicity (c) III 0.5369 53.69%
Estrogen receptor binding - 0.8856 88.56%
Androgen receptor binding - 0.8409 84.09%
Thyroid receptor binding - 0.7682 76.82%
Glucocorticoid receptor binding - 0.9139 91.39%
Aromatase binding - 0.8690 86.90%
PPAR gamma - 0.8649 86.49%
Honey bee toxicity - 0.9886 98.86%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity + 0.7534 75.34%
Fish aquatic toxicity + 0.9752 97.52%

Targets

Top

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
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.52% 92.86%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.91% 97.29%
CHEMBL2581 P07339 Cathepsin D 94.22% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 94.04% 93.31%
CHEMBL230 P35354 Cyclooxygenase-2 92.62% 89.63%
CHEMBL2885 P07451 Carbonic anhydrase III 92.49% 87.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.74% 85.94%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.89% 91.81%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.35% 92.08%
CHEMBL2996 Q05655 Protein kinase C delta 89.22% 97.79%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.76% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.69% 96.09%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.77% 90.24%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.81% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.24% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 84.70% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 83.11% 98.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.00% 100.00%

Plants that contains it

Top
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.
Panax ginseng

Cross-Links

Top
PubChem 94213
NPASS NPC46103