MERCAPTOIMIDAZOLINE--PROHIBITED
General Information
| Mainterm | MERCAPTOIMIDAZOLINE--PROHIBITED |
| CAS Reg.No.(or other ID) | 96-45-7 |
| Regnum |
189.250 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 2723650 |
| IUPAC Name | imidazolidine-2-thione |
| InChI | InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6) |
| InChI Key | PDQAZBWRQCGBEV-UHFFFAOYSA-N |
| Canonical SMILES | C1CNC(=S)N1 |
| Molecular Formula | C3H6N2S |
| Wikipedia | 2-mercaptoimidazoline |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 102.155 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 63.2 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B D A A B A A A A A A A A A A A A A A A A A A W A A A A A A A A A A A A A A A A A A A A A A H A Q Q A A A A A A D B A A Q B A A L A A A A E A A A A A A A A A A A A A A k A A I A I A A C A Q A A A A A A Q A A A I E 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 = = |
| Topological Polar Surface Area | 56.2 |
| Monoisotopic Mass | 102.025 |
| Exact Mass | 102.025 |
| 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+ | 0.9493 |
| Human Intestinal Absorption | HIA+ | 0.5082 |
| Caco-2 Permeability | Caco2- | 0.5181 |
| P-glycoprotein Substrate | Substrate | 0.5000 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9440 |
| Non-inhibitor | 0.9951 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6141 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6804 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8726 |
| CYP450 2D6 Substrate | Non-substrate | 0.7219 |
| CYP450 3A4 Substrate | Non-substrate | 0.8007 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6332 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6968 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.5266 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6330 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8309 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6674 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9154 |
| Non-inhibitor | 0.9214 | |
| AMES Toxicity | AMES toxic | 0.9108 |
| Carcinogens | Non-carcinogens | 0.9564 |
| Fish Toxicity | High FHMT | 0.5859 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8189 |
| Honey Bee Toxicity | Low HBT | 0.5377 |
| Biodegradation | Not ready biodegradable | 0.9319 |
| Acute Oral Toxicity | III | 0.8060 |
| Carcinogenicity (Three-class) | Danger | 0.7463 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.7724 | LogS |
| Caco-2 Permeability | 0.9373 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7774 | LD50, mol/kg |
| Fish Toxicity | 2.6993 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5409 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
| Route of Exposure | None |
|---|---|
| Mechanism of Toxicity | None |
| Metabolism | None |
| Toxicity Values | None |
| Lethal Dose | None |
| Carcinogenicity (IARC Classification) | 3, not classifiable as to its carcinogenicity to humans. |
| Minimum Risk Level | None |
| Health Effects | None |
| Treatment | None |
| Reference |
|
From T3DB
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Azolidines |
| Subclass | Imidazolidines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Imidazolidines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Imidazolidine - Thiourea - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as imidazolidines. These are organic compounds containing an imidazolidine ring, which is a saturated ring (derived from imidazole) with two nitrogen atoms at positions 1 and 3 respectively, and containing only single bonds. |
From ClassyFire
Targets
- General Function:
- Transferase activity
- Specific Function:
- Synthesizes the second messagers cyclic ADP-ribose and nicotinate-adenine dinucleotide phosphate, the former a second messenger for glucose-induced insulin secretion. Also has cADPr hydrolase activity. Also moonlights as a receptor in cells of the immune system.
- Gene Name:
- CD38
- Uniprot ID:
- P28907
- Molecular Weight:
- 34328.145 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:
- Urokinase plasminogen activator receptor activity
- Specific Function:
- Acts as a receptor for urokinase plasminogen activator. Plays a role in localizing and promoting plasmin formation. Mediates the proteolysis-independent signal transduction activation effects of U-PA. It is subject to negative-feedback regulation by U-PA which cleaves it into an inactive form.
- Gene Name:
- PLAUR
- Uniprot ID:
- Q03405
- Molecular Weight:
- 36977.62 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