NPs Basic Information
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Name |
3-(Methylthio)propionaldehyde
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| Molecular Formula | C4H8OS | |
| IUPAC Name* |
3-methylsulfanylpropanal
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| SMILES |
CSCCC=O
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| InChI |
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
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| InChIKey |
CLUWOWRTHNNBBU-UHFFFAOYSA-N
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| Synonyms |
3-(Methylthio)propionaldehyde; Methional; 3268-49-3; 3-(METHYLTHIO)PROPANAL; Propanal, 3-(methylthio)-; 3-methylsulfanylpropanal; 4-Thiapentanal; 3-(Methylsulfanyl)propanal; 3-(Methylmercapto)propionaldehyde; 3-methylthiopropanal; Propionaldehyde, 3-(methylthio)-; 3-Methylmercaptopropyl aldehyde; Methylmercaptopropionic aldehyde; beta-(Methylthio)propionaldehyde; 3-Methylthiopropional; beta-(Methylmercapto)propionaldehyde; FEMA No. 2747; 3-methylthiopropionaldehyde; NSC 15874; 3-[Methylthio]propionaldehyde; 3-(Methythio)-propanal; 3-(methylthio)-propanal; 3-methylsulfanyl-propanal; .beta.-(Methylmercapto)propionaldehyde; 3-methylthio-propionaldehyde; 0AAO8V0F1R; 3-(methylthio)propanaldehyde; 3-methylmercapto-propionaldehyde; 3-methylsulfanyl-propionaldehyde; CHEBI:49017; .beta.-(Methylthio)propionaldehyde; NSC-15874; DSSTox_CID_7528; DSSTox_RID_78490; DSSTox_GSID_27528; methylmercaptopropionaldehyde; Methional (natural); C4H8OS; CAS-3268-49-3; EINECS 221-882-5; UN2785; UNII-0AAO8V0F1R; BRN 1739289; AI3-36656; CCRIS 8434; Methylmercaptoaldehyde; 4-Thiapentanal [UN2785] [Poison]; 3-(Methylthiol)propanal; 3-methylthio-1-propanal; beta-methiopropionaldehyde; beta- methiopropionaldehyde; EC 221-882-5; 3-(Methylthio)-1-propanal; 3-(methythio)propionaldehyde; 3-(methylthio)propan-1-one; Methional, >=97%, FG; SCHEMBL40685; 3-(Methylsulfanyl)propanal #; 3-(methylthio)-propionaldehyde; 3-methylsulphanylpropionaldehyde; CHEMBL333298; DTXSID9027528; Methional, natural, 98%, FG; beta -(methylthio)propionaldehyde; FEMA 2747; HSDB 8499; NSC15874; ZINC1733699; 3-(Methylthio)propanal (Methional); 3-(Methylthio)propionaldehyde, 8CI; Tox21_201978; Tox21_303157; beta -(methylmercapto)propionaldehyde; MFCD00007022; AKOS000119355; UN 2785; 4-Thiapentanal [UN2785] [Poison]; 3-METHYLTHIOPROPIONALDEHYDE [FCC]; NCGC00091800-01; NCGC00091800-02; NCGC00257223-01; NCGC00259527-01; 3-(methylthio)propionaldehyde (methional); MS-20669; DB-003340; FT-0672242; M0951; 3-(METHYLTHIO) PROPIONALDEHYDE [FHFI]; EN300-20267; Q-100401; Q2191936; 3-(Methylmercapto)propionaldehyde, 3-(Methylthio)propanal; 3-(Methylthio)propionaldehyde, analytical reference material
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| CAS | 3268-49-3 | |
| PubChem CID | 18635 | |
| ChEMBL ID | CHEMBL333298 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 104.17 | ALogp: | 0.3 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 42.4 | Aromatic Rings: | 0 |
| Heavy Atoms: | 6 | QED Weighted: | 0.397 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.499 | MDCK Permeability: | 0.00002420 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.958 | Plasma Protein Binding (PPB): | 34.24% |
| Volume Distribution (VD): | 1.115 | Fu: | 76.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.104 | CYP1A2-substrate: | 0.717 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.792 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.151 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.343 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.269 |
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ADMET: Excretion
| Clearance (CL): | 8.933 | Half-life (T1/2): | 0.865 |
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ADMET: Toxicity
| hERG Blockers: | 0.037 | Human Hepatotoxicity (H-HT): | 0.061 |
| Drug-inuced Liver Injury (DILI): | 0.043 | AMES Toxicity: | 0.547 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.948 | Carcinogencity: | 0.207 |
| Eye Corrosion: | 0.973 | Eye Irritation: | 0.995 |
| Respiratory Toxicity: | 0.653 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000355 |  |
0.333 | D0M1PQ |  |
0.135 | ||
| ENC000760 |  |
0.300 | D09UXE |  |
0.128 | ||
| ENC001069 |  |
0.290 | D03CHT |  |
0.125 | ||
| ENC000032 |  |
0.281 | D0U8AT |  |
0.120 | ||
| ENC000606 |  |
0.257 | D01QLH |  |
0.118 | ||
| ENC000267 |  |
0.237 | D06CIE |  |
0.116 | ||
| ENC001654 |  |
0.226 | D0R3QY |  |
0.114 | ||
| ENC000275 |  |
0.220 | D01OPV |  |
0.114 | ||
| ENC000230 |  |
0.216 | D02GIU |  |
0.113 | ||
| ENC000656 |  |
0.214 | D0H3TD |  |
0.111 | ||