NPs Basic Information
|
Name |
4-hydroxyphenethyl 3-oxo-2,3-dihydro-1H-pyrrolizine-2-carboxylate
|
| Molecular Formula | C16H15NO4 | |
| IUPAC Name* |
2-(4-hydroxyphenyl)ethyl6-oxo-5,6a-dihydro-4H-cyclopenta[b]pyrrole-5-carboxylate
|
|
| SMILES |
O=C(OCCc1ccc(O)cc1)C1CC2=CC=NC2C1=O
|
|
| InChI |
InChI=1S/C16H15NO4/c18-12-3-1-10(2-4-12)6-8-21-16(20)13-9-11-5-7-17-14(11)15(13)19/h1-5,7,13-14,18H,6,8-9H2
|
|
| InChIKey |
HQXNCXPBAGIBOE-UHFFFAOYSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 285.3 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.678 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.766 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.096 |
| 30% Bioavailability (F30%): | 0.592 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.189 | Plasma Protein Binding (PPB): | 61.90% |
| Volume Distribution (VD): | 0.529 | Fu: | 47.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.948 | CYP1A2-substrate: | 0.294 |
| CYP2C19-inhibitor: | 0.94 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.637 | CYP2C9-substrate: | 0.927 |
| CYP2D6-inhibitor: | 0.667 | CYP2D6-substrate: | 0.741 |
| CYP3A4-inhibitor: | 0.638 | CYP3A4-substrate: | 0.226 |
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ADMET: Excretion
| Clearance (CL): | 14.533 | Half-life (T1/2): | 0.871 |
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ADMET: Toxicity
| hERG Blockers: | 0.116 | Human Hepatotoxicity (H-HT): | 0.192 |
| Drug-inuced Liver Injury (DILI): | 0.538 | AMES Toxicity: | 0.325 |
| Rat Oral Acute Toxicity: | 0.261 | Maximum Recommended Daily Dose: | 0.431 |
| Skin Sensitization: | 0.313 | Carcinogencity: | 0.446 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.116 |
| Respiratory Toxicity: | 0.299 |
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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 | ||
| ENC005815 |  |
0.521 | D0S2BV |  |
0.342 | ||
| ENC001422 |  |
0.477 | D01CRB |  |
0.319 | ||
| ENC005812 |  |
0.443 | D0B3QM |  |
0.311 | ||
| ENC005811 |  |
0.443 | D00LFB |  |
0.293 | ||
| ENC002602 |  |
0.427 | D0J7RK |  |
0.284 | ||
| ENC005600 |  |
0.427 | D0W1RY |  |
0.282 | ||
| ENC004415 |  |
0.394 | D06KYN |  |
0.276 | ||
| ENC004705 |  |
0.394 | D05CKR |  |
0.271 | ||
| ENC005814 |  |
0.390 | D0H6TP |  |
0.268 | ||
| ENC005813 |  |
0.390 | D0U5QK |  |
0.268 | ||