NPs Basic Information
|
Name |
4,4,6-Trimethyl-6-phenyltetrahydro-1,3-oxazine-2-thione
|
| Molecular Formula | C13H17NOS | |
| IUPAC Name* |
4,4,6-trimethyl-6-phenyl-1,3-oxazinane-2-thione
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|
| SMILES |
CC1(CC(OC(=S)N1)(C)C2=CC=CC=C2)C
|
|
| InChI |
InChI=1S/C13H17NOS/c1-12(2)9-13(3,15-11(16)14-12)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,14,16)
|
|
| InChIKey |
WGMBIOQRGPGNRZ-UHFFFAOYSA-N
|
|
| Synonyms |
4,4,6-Trimethyl-6-phenyltetrahydro-1,3-oxazine-2-thione; 4,4,6-Trimethyl-6-phenyl-1,3-oxazinane-2-thione #; 4,4,6-Trimethyl-6-phenyltetrahydro-2H-1,3-oxazine-2-thione
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|
| CAS | NA | |
| PubChem CID | 5370665 | |
| 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: | 235.35 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.749 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.391 | MDCK Permeability: | 0.00011189 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.045 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.659 | Plasma Protein Binding (PPB): | 87.26% |
| Volume Distribution (VD): | 2 | Fu: | 10.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.627 | CYP1A2-substrate: | 0.835 |
| CYP2C19-inhibitor: | 0.928 | CYP2C19-substrate: | 0.918 |
| CYP2C9-inhibitor: | 0.779 | CYP2C9-substrate: | 0.815 |
| CYP2D6-inhibitor: | 0.273 | CYP2D6-substrate: | 0.534 |
| CYP3A4-inhibitor: | 0.82 | CYP3A4-substrate: | 0.594 |
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ADMET: Excretion
| Clearance (CL): | 6.073 | Half-life (T1/2): | 0.373 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.13 |
| Drug-inuced Liver Injury (DILI): | 0.654 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.55 | Maximum Recommended Daily Dose: | 0.074 |
| Skin Sensitization: | 0.311 | Carcinogencity: | 0.228 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.173 |
| Respiratory Toxicity: | 0.307 |
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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 | ||
| ENC005855 |  |
0.311 | D08EOD |  |
0.371 | ||
| ENC000064 |  |
0.306 | D07RGW |  |
0.354 | ||
| ENC000191 |  |
0.302 | D0U5RT |  |
0.328 | ||
| ENC000888 |  |
0.300 | D0Z9NZ |  |
0.328 | ||
| ENC000733 |  |
0.298 | D08UMH |  |
0.310 | ||
| ENC000207 |  |
0.288 | D0Y7RW |  |
0.300 | ||
| ENC000203 |  |
0.288 | D02IOH |  |
0.293 | ||
| ENC004993 |  |
0.282 | D02XOK |  |
0.288 | ||
| ENC000052 |  |
0.280 | D09VGC |  |
0.288 | ||
| ENC000192 |  |
0.278 | D00UYE |  |
0.284 | ||