5-(2-Methylpropyl)nonane

Details

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Internal ID 32e393e8-25ba-4c6a-979b-2df19819c4b9
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
IUPAC Name 5-(2-methylpropyl)nonane
SMILES (Canonical) CCCCC(CCCC)CC(C)C
SMILES (Isomeric) CCCCC(CCCC)CC(C)C
InChI InChI=1S/C13H28/c1-5-7-9-13(10-8-6-2)11-12(3)4/h12-13H,5-11H2,1-4H3
InChI Key RCOXMOQVMZTXOO-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C13H28
Molecular Weight 184.36 g/mol
Exact Mass 184.219100893 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.03
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

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5-isobutyl-nonane
Nonane, 5-(2-methylpropyl)-
62185-53-9
5-Isobutylnonane
5-Isobutylnonane #
DTXSID30338020
RCOXMOQVMZTXOO-UHFFFAOYSA-N

2D Structure

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2D Structure of 5-(2-Methylpropyl)nonane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 + 0.9238 92.38%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Lysosomes 0.4437 44.37%
OATP2B1 inhibitior - 0.8404 84.04%
OATP1B1 inhibitior + 0.9479 94.79%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9068 90.68%
P-glycoprotein inhibitior - 0.9431 94.31%
P-glycoprotein substrate - 0.7652 76.52%
CYP3A4 substrate - 0.6916 69.16%
CYP2C9 substrate - 0.8153 81.53%
CYP2D6 substrate - 0.7243 72.43%
CYP3A4 inhibition - 0.9872 98.72%
CYP2C9 inhibition - 0.9221 92.21%
CYP2C19 inhibition - 0.9470 94.70%
CYP2D6 inhibition - 0.9457 94.57%
CYP1A2 inhibition - 0.6898 68.98%
CYP2C8 inhibition - 0.9848 98.48%
CYP inhibitory promiscuity - 0.8241 82.41%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.6183 61.83%
Eye corrosion + 0.9891 98.91%
Eye irritation + 0.9852 98.52%
Skin irritation + 0.8188 81.88%
Skin corrosion - 0.9798 97.98%
Ames mutagenesis - 0.9600 96.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5705 57.05%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation + 0.9360 93.60%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity - 0.9674 96.74%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.5913 59.13%
Acute Oral Toxicity (c) IV 0.4917 49.17%
Estrogen receptor binding - 0.7850 78.50%
Androgen receptor binding - 0.8008 80.08%
Thyroid receptor binding - 0.6714 67.14%
Glucocorticoid receptor binding - 0.9037 90.37%
Aromatase binding - 0.8255 82.55%
PPAR gamma - 0.8667 86.67%
Honey bee toxicity - 0.9812 98.12%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9819 98.19%

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
CHEMBL1907 P15144 Aminopeptidase N 97.30% 93.31%
CHEMBL2581 P07339 Cathepsin D 96.64% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.67% 97.25%
CHEMBL268 P43235 Cathepsin K 92.01% 96.85%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.73% 85.94%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.99% 93.56%
CHEMBL230 P35354 Cyclooxygenase-2 90.87% 89.63%
CHEMBL2996 Q05655 Protein kinase C delta 90.12% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.01% 92.86%
CHEMBL3837 P07711 Cathepsin L 89.93% 96.61%
CHEMBL242 Q92731 Estrogen receptor beta 89.22% 98.35%
CHEMBL221 P23219 Cyclooxygenase-1 88.37% 90.17%
CHEMBL2885 P07451 Carbonic anhydrase III 88.35% 87.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.14% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.05% 96.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.54% 91.81%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.10% 96.47%
CHEMBL202 P00374 Dihydrofolate reductase 84.96% 89.92%
CHEMBL299 P17252 Protein kinase C alpha 80.93% 98.03%
CHEMBL283 P08254 Matrix metalloproteinase 3 80.55% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.40% 99.17%

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.
Panax ginseng

Cross-Links

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PubChem 545936
NPASS NPC189493