Propan-1-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | Propan-1-ol |
| CAS number | 71-23-8 |
| COE number | 50 |
| JECFA number | 82 |
| Flavouring type | substances |
| FL No. | 02.002 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1031 |
| IUPAC Name | propan-1-ol |
| InChI | InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3 |
| InChI Key | BDERNNFJNOPAEC-UHFFFAOYSA-N |
| Canonical SMILES | CCCO |
| Molecular Formula | C3H8O |
| Wikipedia | propyl alcohol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 60.096 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 7.2 |
| CACTVS Substructure Key Fingerprint | A A A D c c B A 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 G g A A C A A A C A C g g A I C A A A A A g 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 E A 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 A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 60.058 |
| Exact Mass | 60.058 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9630 |
| Human Intestinal Absorption | HIA+ | 0.9953 |
| Caco-2 Permeability | Caco2+ | 0.7733 |
| P-glycoprotein Substrate | Non-substrate | 0.7569 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9191 |
| Non-inhibitor | 0.9591 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9180 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6452 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7897 |
| CYP450 2D6 Substrate | Non-substrate | 0.9117 |
| CYP450 3A4 Substrate | Non-substrate | 0.7558 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6801 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9407 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9583 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9146 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9594 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9351 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8767 |
| Non-inhibitor | 0.9166 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Carcinogens | 0.6056 |
| Fish Toxicity | Low FHMT | 0.8344 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9950 |
| Honey Bee Toxicity | High HBT | 0.7220 |
| Biodegradation | Ready biodegradable | 0.9558 |
| Acute Oral Toxicity | III | 0.8402 |
| Carcinogenicity (Three-class) | Non-required | 0.6484 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6828 | LogS |
| Caco-2 Permeability | 1.5029 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5381 | LD50, mol/kg |
| Fish Toxicity | 3.5334 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.8316 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Primary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
From ClassyFire
Targets
- General Function:
- Lysozyme activity
- Specific Function:
- Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
- Gene Name:
- LYZ
- Uniprot ID:
- P61626
- Molecular Weight:
- 16536.885 Da
From T3DB