NPs Basic Information
|
Name |
Methionol
|
| Molecular Formula | C4H10OS | |
| IUPAC Name* |
3-methylsulfanylpropan-1-ol
|
|
| SMILES |
CSCCCO
|
|
| InChI |
InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3
|
|
| InChIKey |
CZUGFKJYCPYHHV-UHFFFAOYSA-N
|
|
| Synonyms |
Methionol; 3-methylthiopropanol; 505-10-2; 3-(Methylthio)-1-propanol; 3-(METHYLTHIO)PROPANOL; 3-Hydroxypropyl methyl sulfide; 1-Propanol, 3-(methylthio)-; 3-Methylmercapto-1-propanol; 3-(methylsulfanyl)propan-1-ol; 3-methylsulfanylpropan-1-ol; 3-Methylthio-1-propanol; 3-(methylthio)propan-1-ol; gamma-Methylmercaptopropyl alcohol; 3-(Methylsulfanyl)-1-propanol; 3-(Methylthio)propyl alcohol; NSC 2859; Methyl 3-hydroxypropylsulfide; methylmercaptopropanol; FEMA No. 3415; gamma-Hydroxypropyl methyl sulfide; .gamma.-Methylmercaptopropyl alcohol; 3-Methylthiopropyl alcohol; 3-(Methylsulfanyl)propanol; 3-methylsulfanyl-1-propanol; 3-methylsulfanyl-propan-1-ol; 3-Methylmercaptopropyl Alcohol; H1E1U441XX; CHEBI:49019; NSC-2859; 4-Thiapentan-1-ol; 3-Hydroxypropyl methyl sulfide; 3-Methylmercapto-1-propanol; 4-Thiapentan-1-ol; UNII-H1E1U441XX; EINECS 208-004-6; AI3-17420; 3-(methylthio)propane-1-ol; SCHEMBL101773; 3-(Methylmercapto)propan-1-ol; CHEMBL332887; DTXSID7060128; FEMA 3415; NSC2859; 3-(METHYLMERCAPTO)PROPANOL; 3-(Methylsulfanyl)-1-propanol #; ZINC1641187; 3-(Methylthio)-1-propanol, 98%; MFCD00036560; AKOS005255124; 3-(Methylsulfanyl)propanol (methionol); 3-(METHYLTHIO)PROPANOL [FHFI]; SB17653; AS-59057; 3-(Methylthio)-1-propanol, >=98%, FG; DB-003422; CS-0015993; FT-0602452; M0735; laquo gammaRaquo -methylmercaptopropyl alcohol; EN300-112112; A828145; J-640445; J-800459; Q-100564; Q11343729
|
|
| CAS | 505-10-2 | |
| PubChem CID | 10448 | |
| ChEMBL ID | CHEMBL332887 |
*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: | 106.19 | ALogp: | 0.5 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 45.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 6 | QED Weighted: | 0.544 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.499 | MDCK Permeability: | 0.00002320 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.974 | Plasma Protein Binding (PPB): | 20.84% |
| Volume Distribution (VD): | 0.891 | Fu: | 81.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.165 | CYP1A2-substrate: | 0.687 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.777 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.244 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.177 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.298 |
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ADMET: Excretion
| Clearance (CL): | 8.804 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.08 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.423 | Carcinogencity: | 0.762 |
| Eye Corrosion: | 0.865 | Eye Irritation: | 0.994 |
| Respiratory Toxicity: | 0.025 |
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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 | ||
| ENC000017 |  |
0.450 | D03CHT |  |
0.324 | ||
| ENC000139 |  |
0.391 | D0EP8X |  |
0.308 | ||
| ENC000256 |  |
0.346 | D00AMQ |  |
0.222 | ||
| ENC000524 |  |
0.333 | D0C1QZ |  |
0.222 | ||
| ENC000760 |  |
0.300 | D06CIE |  |
0.171 | ||
| ENC000255 |  |
0.296 | D03ZFN |  |
0.161 | ||
| ENC000049 |  |
0.281 | D0GC2M |  |
0.158 | ||
| ENC000396 |  |
0.259 | D01QLH |  |
0.152 | ||
| ENC000317 |  |
0.257 | D09KDV |  |
0.148 | ||
| ENC000600 |  |
0.240 | D0X2IE |  |
0.148 | ||