Dodecane

Details

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Internal ID 516430b9-76b4-4b99-a396-cc08eb652da1
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes
IUPAC Name dodecane
SMILES (Canonical) CCCCCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCC
InChI InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
InChI Key SNRUBQQJIBEYMU-UHFFFAOYSA-N
Popularity 9,166 references in papers

Physical and Chemical Properties

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Molecular Formula C12H26
Molecular Weight 170.33 g/mol
Exact Mass 170.203450829 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 4.93
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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n-Dodecane
112-40-3
Dihexyl
Bihexyl
Adakane 12
N-Dodecan
93685-81-5
Duodecane
Undecane, methyl-
n-Dodecan [German]
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Dodecane

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 + 0.9769 97.69%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.5981 59.81%
OATP2B1 inhibitior - 0.8461 84.61%
OATP1B1 inhibitior + 0.9552 95.52%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7759 77.59%
P-glycoprotein inhibitior - 0.9637 96.37%
P-glycoprotein substrate - 0.9516 95.16%
CYP3A4 substrate - 0.7947 79.47%
CYP2C9 substrate - 0.8415 84.15%
CYP2D6 substrate - 0.7215 72.15%
CYP3A4 inhibition - 0.9877 98.77%
CYP2C9 inhibition - 0.9349 93.49%
CYP2C19 inhibition - 0.9540 95.40%
CYP2D6 inhibition - 0.9373 93.73%
CYP1A2 inhibition - 0.6175 61.75%
CYP2C8 inhibition - 0.9765 97.65%
CYP inhibitory promiscuity - 0.8149 81.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5900 59.00%
Carcinogenicity (trinary) Non-required 0.6328 63.28%
Eye corrosion + 0.9946 99.46%
Eye irritation + 0.9956 99.56%
Skin irritation + 0.8623 86.23%
Skin corrosion - 0.9874 98.74%
Ames mutagenesis - 1.0000 100.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5903 59.03%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.8836 88.36%
skin sensitisation + 0.9563 95.63%
Respiratory toxicity - 1.0000 100.00%
Reproductive toxicity - 0.6948 69.48%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.6552 65.52%
Acute Oral Toxicity (c) III 0.6143 61.43%
Estrogen receptor binding - 0.8922 89.22%
Androgen receptor binding - 0.8512 85.12%
Thyroid receptor binding - 0.6869 68.69%
Glucocorticoid receptor binding - 0.9049 90.49%
Aromatase binding - 0.8842 88.42%
PPAR gamma - 0.8857 88.57%
Honey bee toxicity - 0.9939 99.39%
Biodegradation + 0.9750 97.50%
Crustacea aquatic toxicity + 0.8690 86.90%
Fish aquatic toxicity + 0.9770 97.70%

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
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.23% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.92% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 91.78% 89.63%
CHEMBL2581 P07339 Cathepsin D 89.44% 98.95%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.64% 91.81%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.59% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.93% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 86.52% 87.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.15% 85.94%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.58% 90.24%
CHEMBL2996 Q05655 Protein kinase C delta 83.44% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.77% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 81.78% 93.31%

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.
Akebia quinata
Akebia trifoliata
Alkanna cappadocica
Allium ampeloprasum
Alstonia muelleriana
Angelica acutiloba
Angelica gigas
Angelica sinensis
Arabidopsis thaliana
Aristolochia brevipes
Aristolochia gigantea
Artemisia rupestris subsp. rupestris
Atalantia racemosa
Bellis perennis
Brassica napus
Buddleja cordata
Cannabis sativa
Caryocar coriaceum
Centaurea benedicta
Cirsium dipsacolepis
Cistus creticus
Cistus monspeliensis
Conioselinum anthriscoides
Coreopsis nodosa
Cornus officinalis
Crambe tatarica
Dacrydium cupressinum
Digitalis purpurea
Diospyros eriantha
Endopappus macrocarpus subsp. macrocarpus
Erucaria microcarpa
Fritillaria monantha
Glycine tomentella
Glycyrrhiza glabra
Gossypium hirsutum
Hamamelis virginiana
Hoffmannia strigillosa
Houttuynia cordata
Humulus lupulus
Juglans nigra
Lantana camara
Leonurus japonicus
Leuzea uniflora
Ligusticum officinale
Ligusticum striatum
Litchi chinensis
Lotus corniculatus
Lotus corniculatus subsp. corniculatus
Lycium barbarum
Lycium chinense
Malus domestica
Meiogyne virgata
Millettia erythrocalyx
Mosla chinensis
Myrsine lancifolia
Nicotiana undulata
Ononis vaginalis
Panax ginseng
Passiflora incarnata
Pelargonium endlicherianum
Perilla frutescens
Persicaria bistorta
Pteris semipinnata
Punica granatum
Rosa multiflora
Salvia hispanica
Sauromatum venosum
Scorzonera pseudodivaricata
Scutellaria baicalensis
Senecio isatideus
Senecio nemorensis
Senecio paludaffinis
Seriphidium cinum
Simicratea welwitschii
Solanum stuckertii
Stellera chamaejasme
Stenocereus griseus
Syncarpia hillii
Trigonella foenum-graecum
Trigonella grandiflora
Tripolium pannonicum
Typhonium flagelliforme
Uvaria calamistrata
Vitis vinifera

Cross-Links

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PubChem 8182
NPASS NPC302327
LOTUS LTS0146085
wikiData Q150744