(5R)-5-methyltetradecane

Details

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Internal ID 36cabf48-ba32-4ccd-a672-a5d9f9bbf6d4
Taxonomy Hydrocarbons > Saturated hydrocarbons
IUPAC Name (5R)-5-methyltetradecane
SMILES (Canonical) CCCCCCCCCC(C)CCCC
SMILES (Isomeric) CCCCCCCCC[C@H](C)CCCC
InChI InChI=1S/C15H32/c1-4-6-8-9-10-11-12-14-15(3)13-7-5-2/h15H,4-14H2,1-3H3/t15-/m1/s1
InChI Key SQKZZFHVQCSUHZ-OAHLLOKOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H32
Molecular Weight 212.41 g/mol
Exact Mass 212.250401021 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 8.10
Atomic LogP (AlogP) 5.95
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R)-5-methyltetradecane

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9917 99.17%
Caco-2 + 0.9381 93.81%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5432 54.32%
OATP2B1 inhibitior - 0.8452 84.52%
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 - 0.7198 71.98%
P-glycoprotein inhibitior - 0.9310 93.10%
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 + 0.9603 96.03%
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 - 0.5876 58.76%
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 - 0.7193 71.93%
Androgen receptor binding - 0.8283 82.83%
Thyroid receptor binding - 0.6123 61.23%
Glucocorticoid receptor binding - 0.8275 82.75%
Aromatase binding - 0.7369 73.69%
PPAR gamma - 0.7823 78.23%
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

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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
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

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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 92178751
NPASS NPC42539