CASCARILLA BARK, OIL (CROTON SPP.)
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CASCARILLA BARK, OIL (CROTON SPP.) |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 8007-06-5 |
| Regnum |
182.20 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7363 |
| IUPAC Name | furan-2-ylmethanethiol |
| InChI | InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2 |
| InChI Key | ZFFTZDQKIXPDAF-UHFFFAOYSA-N |
| Canonical SMILES | C1=COC(=C1)CS |
| Molecular Formula | C5H6OS |
| Wikipedia | furfuryl mercaptan |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.162 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 1 |
| Complexity | 56.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g I A B A A A A A A A A A A A A A A A A A A S A A A A A A A A A A A A A A A A A B g A A A G g Q A A A A A C A S k 0 A K w B I A A B E S I A K h S g A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y 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 = = |
| Topological Polar Surface Area | 14.1 |
| Monoisotopic Mass | 114.014 |
| Exact Mass | 114.014 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9939 |
| Human Intestinal Absorption | HIA+ | 0.9968 |
| Caco-2 Permeability | Caco2+ | 0.6624 |
| P-glycoprotein Substrate | Non-substrate | 0.8506 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8806 |
| Non-inhibitor | 0.9200 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7867 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4801 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8262 |
| CYP450 2D6 Substrate | Non-substrate | 0.8706 |
| CYP450 3A4 Substrate | Non-substrate | 0.7869 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5920 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7766 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8627 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6502 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9701 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.6496 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7938 |
| Non-inhibitor | 0.9374 | |
| AMES Toxicity | Non AMES toxic | 0.8289 |
| Carcinogens | Non-carcinogens | 0.6492 |
| Fish Toxicity | Low FHMT | 0.8410 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7551 |
| Honey Bee Toxicity | High HBT | 0.7799 |
| Biodegradation | Not ready biodegradable | 0.5235 |
| Acute Oral Toxicity | II | 0.7707 |
| Carcinogenicity (Three-class) | Danger | 0.5526 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.4679 | LogS |
| Caco-2 Permeability | 1.5001 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.8104 | LD50, mol/kg |
| Fish Toxicity | 1.9245 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0745 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Heteroaromatic compounds |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Heteroaromatic compounds |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Heteroaromatic compound - Furan - Oxacycle - Alkylthiol - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. |
From ClassyFire