N-Decane
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Basic Info
| Common Name | N-Decane(F05503) |
| 2D Structure | |
| Description | N-Decane is found in common oregano. Decane is an alkane hydrocarbon with the chemical formula CH3(CH2)8CH3. 75 isomers of decane exist, all of which are flammable liquids. N-Decane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2. |
| FRCD ID | F05503 |
| CAS Number | 124-18-5 |
| PubChem CID | 15600 |
| Formula | C10H22 |
| IUPAC Name | decane |
| InChI Key | DIOQZVSQGTUSAI-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3 |
| Canonical SMILES | CCCCCCCCCC |
| Isomeric SMILES | CCCCCCCCCC |
| Wikipedia | N-Decane |
| Synonyms |
Nonane, methyl-
EINECS 204-686-4
DECANE
n-Decane
124-18-5
Decyl hydride
UNII-NK85062OIY
CCRIS 653
HSDB 63
NSC 8781
|
| Classifies |
Plant Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Hydrocarbons |
| Class | Saturated hydrocarbons |
| Subclass | Alkanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic alkane - Alkane - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 142.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 7 |
| Complexity | 40 |
| Monoisotopic Mass | 142.172 |
| Exact Mass | 142.172 |
| XLogP | 5 |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9821 |
| Human Intestinal Absorption | HIA+ | 0.9921 |
| Caco-2 Permeability | Caco2+ | 0.8284 |
| P-glycoprotein Substrate | Non-substrate | 0.6915 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8985 |
| Non-inhibitor | 0.7267 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8780 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5981 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8480 |
| CYP450 2D6 Substrate | Non-substrate | 0.7762 |
| CYP450 3A4 Substrate | Non-substrate | 0.7237 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6175 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9349 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9373 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9540 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9877 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8149 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8620 |
| Non-inhibitor | 0.8109 | |
| AMES Toxicity | Non AMES toxic | 0.9965 |
| Carcinogens | Carcinogens | 0.6420 |
| Fish Toxicity | High FHMT | 0.9374 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9947 |
| Honey Bee Toxicity | High HBT | 0.7485 |
| Biodegradation | Ready biodegradable | 0.7561 |
| Acute Oral Toxicity | III | 0.6143 |
| Carcinogenicity (Three-class) | Non-required | 0.6328 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.1776 | LogS |
| Caco-2 Permeability | 1.3807 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3444 | LD50, mol/kg |
| Fish Toxicity | -0.7109 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3450 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| r-bPiDI, an α6β2* Nicotinic Receptor Antagonist, Decreases Nicotine-Evoked Dopamine Release and Nicotine Reinforcement. | Neurochem Res | 2015 Oct | 26227997 |
| bPiDI: a novel selective α6β2* nicotinic receptor antagonist and preclinical candidate treatment for nicotine abuse. | Br J Pharmacol | 2011 May | 21232049 |
Targets
- Uniprot ID:
- P05184
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Steroid hydroxylase activity
- Specific Function:
- Responsible for the metabolism of a number of therapeutic agents such as the anticonvulsant drug S-mephenytoin, omeprazole, proguanil, certain barbiturates, diazepam, propranolol, citalopram and imipramine.
- Gene Name:
- CYP2C19
- Uniprot ID:
- P33261
- Molecular Weight:
- 55930.545 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- G-protein coupled acetylcholine receptor activity
- Specific Function:
- The muscarinic acetylcholine receptor mediates various cellular responses, including inhibition of adenylate cyclase, breakdown of phosphoinositides and modulation of potassium channels through the action of G proteins. Primary transducing effect is adenylate cyclase inhibition. Signaling promotes phospholipase C activity, leading to the release of inositol trisphosphate (IP3); this then triggers calcium ion release into the cytosol.
- Gene Name:
- CHRM2
- Uniprot ID:
- P08172
- Molecular Weight:
- 51714.605 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear receptor that binds and is activated by variety of endogenous and xenobiotic compounds. Transcription factor that activates the transcription of multiple genes involved in the metabolism and secretion of potentially harmful xenobiotics, drugs and endogenous compounds. Activated by the antibiotic rifampicin and various plant metabolites, such as hyperforin, guggulipid, colupulone, and isoflavones. Response to specific ligands is species-specific. Activated by naturally occurring steroids, such as pregnenolone and progesterone. Binds to a response element in the promoters of the CYP3A4 and ABCB1/MDR1 genes.
- Gene Name:
- NR1I2
- Uniprot ID:
- O75469
- Molecular Weight:
- 49761.245 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]