Pentadecane
General Information
Chemical name | Pentadecane |
CAS number | 629-62-9 |
Flavouring type | substances |
FL No. | 01.054 |
Mixture | No |
Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF2D Structure | |
CID | 12391 |
IUPAC Name | pentadecane |
InChI | InChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3 |
InChI Key | YCOZIPAWZNQLMR-UHFFFAOYSA-N |
Canonical SMILES | CCCCCCCCCCCCCCC |
Molecular Formula | C15H32 |
Wikipedia | pentadecane |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 212.421 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 0 |
Rotatable Bond Count | 12 |
Complexity | 84.2 |
CACTVS Substructure Key Fingerprint | A A A D c f B w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G A A A A A A A C A C A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A I A A A A A A A A A A A A A A A E A g I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
Topological Polar Surface Area | 0.0 |
Monoisotopic Mass | 212.25 |
Exact Mass | 212.25 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 15 |
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 |
From Pubchem
ADMET Predicted Profile --- Classification
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 |
From admetSAR
ADMET Predicted Profile --- Regression
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 |
From admetSAR
Toxicity Profile
Route of Exposure | |
---|---|
Mechanism of Toxicity | |
Metabolism | |
Toxicity Values | |
Lethal Dose | |
Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
Minimum Risk Level | |
Health Effects | |
Treatment | |
Reference |
|
From T3DB
Taxonomic Classification
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. |
From ClassyFire
Targets
- 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 ]
From T3DB