2,6-Dimethyloctane

Details

Top
Internal ID 0ef685b2-f016-4d82-a043-a685437700f6
Taxonomy Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes
IUPAC Name 2,6-dimethyloctane
SMILES (Canonical) CCC(C)CCCC(C)C
SMILES (Isomeric) CCC(C)CCCC(C)C
InChI InChI=1S/C10H22/c1-5-10(4)8-6-7-9(2)3/h9-10H,5-8H2,1-4H3
InChI Key ZALHPSXXQIPKTQ-UHFFFAOYSA-N
Popularity 91 references in papers

Physical and Chemical Properties

Top
Molecular Formula C10H22
Molecular Weight 142.28 g/mol
Exact Mass 142.172150702 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 3.86
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

Top
2051-30-1
Octane, 2,6-dimethyl-
NSC 91459
NSC91459
Octane,6-dimethyl-
2,6-Dimethyl octane
DTXSID7058628
CAA05130
MFCD00042892
NSC-91459
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 2,6-Dimethyloctane

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9924 99.24%
Caco-2 + 0.9392 93.92%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.7857 78.57%
Subcellular localzation Lysosomes 0.4437 44.37%
OATP2B1 inhibitior - 0.8437 84.37%
OATP1B1 inhibitior + 0.9609 96.09%
OATP1B3 inhibitior + 0.9500 95.00%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8627 86.27%
P-glycoprotein inhibitior - 0.9774 97.74%
P-glycoprotein substrate - 0.8403 84.03%
CYP3A4 substrate - 0.7171 71.71%
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 - 0.9862 98.62%
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 + 0.9888 98.88%
Skin irritation + 0.8188 81.88%
Skin corrosion - 0.9798 97.98%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6020 60.20%
Micronuclear - 1.0000 100.00%
Hepatotoxicity + 0.7302 73.02%
skin sensitisation + 0.9360 93.60%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity - 0.9674 96.74%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6199 61.99%
Acute Oral Toxicity (c) IV 0.4917 49.17%
Estrogen receptor binding - 0.9635 96.35%
Androgen receptor binding - 0.9094 90.94%
Thyroid receptor binding - 0.7106 71.06%
Glucocorticoid receptor binding - 0.9111 91.11%
Aromatase binding - 0.8871 88.71%
PPAR gamma - 0.9195 91.95%
Honey bee toxicity - 0.9789 97.89%
Biodegradation + 0.7500 75.00%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9819 98.19%

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
CHEMBL2581 P07339 Cathepsin D 91.50% 98.95%
CHEMBL1907 P15144 Aminopeptidase N 89.47% 93.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.42% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.31% 97.29%
CHEMBL2885 P07451 Carbonic anhydrase III 84.94% 87.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.33% 93.56%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.84% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 81.67% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.75% 90.71%

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 16319
NPASS NPC173018