PENTYLAMINE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | PENTYLAMINE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 110-58-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8060 |
| IUPAC Name | pentan-1-amine |
| InChI | InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3 |
| InChI Key | DPBLXKKOBLCELK-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCN |
| Molecular Formula | C5H13N |
| Wikipedia | pentylamine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 87.166 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 19.9 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 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 A A A A A A A A A A A A H A A Q A A A A C A D B A A Q C A A B 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 I A g A A A A A A A E A A A A A A Q 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 = = |
| Topological Polar Surface Area | 26.0 |
| Monoisotopic Mass | 87.105 |
| Exact Mass | 87.105 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9689 |
| Human Intestinal Absorption | HIA+ | 0.9964 |
| Caco-2 Permeability | Caco2+ | 0.7847 |
| P-glycoprotein Substrate | Non-substrate | 0.5107 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9058 |
| Non-inhibitor | 0.9080 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7049 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9616 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8558 |
| CYP450 2D6 Substrate | Substrate | 0.6346 |
| CYP450 3A4 Substrate | Non-substrate | 0.7464 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5268 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9254 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.7007 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8783 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8921 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8255 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8811 |
| Non-inhibitor | 0.6832 | |
| AMES Toxicity | Non AMES toxic | 0.9318 |
| Carcinogens | Carcinogens | 0.5325 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8900 |
| Honey Bee Toxicity | Low HBT | 0.5184 |
| Biodegradation | Ready biodegradable | 0.7835 |
| Acute Oral Toxicity | III | 0.5640 |
| Carcinogenicity (Three-class) | Non-required | 0.7292 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9079 | LogS |
| Caco-2 Permeability | 1.2126 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2883 | LD50, mol/kg |
| Fish Toxicity | 1.9190 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3550 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Primary amines |
| Direct Parent | Monoalkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
From ClassyFire
Targets
- General Function:
- Serine-type endopeptidase activity
- Specific Function:
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form against all of these substrates.
- Gene Name:
- PRSS1
- Uniprot ID:
- P07477
- Molecular Weight:
- 26557.88 Da
From T3DB