NPs Basic Information
|
Name |
3-Methyl-3,5--(cyanoethyl)tetrahydro-4-thiopyranone
|
| Molecular Formula | C12H16N2OS | |
| IUPAC Name* |
3-[5-(2-cyanoethyl)-5-methyl-4-oxothian-3-yl]propanenitrile
|
|
| SMILES |
CC1(CSCC(C1=O)CCC#N)CCC#N
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|
| InChI |
InChI=1S/C12H16N2OS/c1-12(5-3-7-14)9-16-8-10(11(12)15)4-2-6-13/h10H,2-5,8-9H2,1H3
|
|
| InChIKey |
HSIMXJKOBGLQDY-UHFFFAOYSA-N
|
|
| Synonyms |
3-Methyl-3,5--(cyanoethyl)tetrahydro-4-thiopyranone
|
|
| CAS | NA | |
| PubChem CID | 541466 | |
| ChEMBL ID | NA |
*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: | 236.34 | ALogp: | 0.9 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.751 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.742 | MDCK Permeability: | 0.00003700 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.238 | Plasma Protein Binding (PPB): | 55.26% |
| Volume Distribution (VD): | 1.303 | Fu: | 45.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.084 | CYP1A2-substrate: | 0.958 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.331 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.063 |
| CYP3A4-inhibitor: | 0.404 | CYP3A4-substrate: | 0.556 |
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ADMET: Excretion
| Clearance (CL): | 7.694 | Half-life (T1/2): | 0.956 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.127 |
| Drug-inuced Liver Injury (DILI): | 0.458 | AMES Toxicity: | 0.308 |
| Rat Oral Acute Toxicity: | 0.598 | Maximum Recommended Daily Dose: | 0.568 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.948 |
| Eye Corrosion: | 0.895 | Eye Irritation: | 0.736 |
| Respiratory Toxicity: | 0.988 |
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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 | ||
| ENC000525 |  |
0.172 | D0Y8DP |  |
0.164 | ||
| ENC002744 |  |
0.169 | D0CT4D |  |
0.151 | ||
| ENC004511 |  |
0.164 | D0Q4XQ |  |
0.148 | ||
| ENC001285 |  |
0.161 | D04CBI |  |
0.147 | ||
| ENC000899 |  |
0.159 | D05OQJ |  |
0.147 | ||
| ENC004516 |  |
0.159 | D0H1QY |  |
0.141 | ||
| ENC004515 |  |
0.159 | D01ZEC |  |
0.140 | ||
| ENC004513 |  |
0.158 | D0O3AB |  |
0.135 | ||
| ENC000861 |  |
0.154 | D05UBX |  |
0.134 | ||
| ENC002301 |  |
0.154 | D07VFD |  |
0.133 | ||