NPs Basic Information
|
Name |
Hexahydro-pyrrolizin-3-one
|
| Molecular Formula | C7H11NO | |
| IUPAC Name* |
1,2,5,6,7,8-hexahydropyrrolizin-3-one
|
|
| SMILES |
C1CC2CCC(=O)N2C1
|
|
| InChI |
InChI=1S/C7H11NO/c9-7-4-3-6-2-1-5-8(6)7/h6H,1-5H2
|
|
| InChIKey |
KSSXTPBFMJHPIR-UHFFFAOYSA-N
|
|
| Synonyms |
Hexahydro-pyrrolizin-3-one; 32548-24-6; 1,2,5,6,7,8-hexahydropyrrolizin-3-one; Hexahydro-3H-pyrrolizin-3-one; MFCD19690683; Hexahydropyrrolizin-3-one; 3H-Pyrrolizin-3-one, hexahydro-; pyrrolizidin-3-one; hexahydro-1H-pyrrolizin-3-one; SCHEMBL4453401; Hexahydro-1H-pyrrolizine-3-one; DTXSID90340669; Hexahydro-3H-pyrrolizin-3-one #; SB47815; CS-0368265; EN300-7024276
|
|
| CAS | 32548-24-6 | |
| PubChem CID | 566402 | |
| 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: | 125.17 | ALogp: | 0.3 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 9 | QED Weighted: | 0.476 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.513 | MDCK Permeability: | 0.00001330 |
| Pgp-inhibitor: | 0.039 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.01 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.998 | Plasma Protein Binding (PPB): | 19.96% |
| Volume Distribution (VD): | 0.865 | Fu: | 75.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.018 | CYP1A2-substrate: | 0.34 |
| CYP2C19-inhibitor: | 0.046 | CYP2C19-substrate: | 0.806 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.598 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.368 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.326 |
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ADMET: Excretion
| Clearance (CL): | 8.441 | Half-life (T1/2): | 0.577 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.797 |
| Drug-inuced Liver Injury (DILI): | 0.09 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.16 | Maximum Recommended Daily Dose: | 0.529 |
| Skin Sensitization: | 0.885 | Carcinogencity: | 0.152 |
| Eye Corrosion: | 0.078 | Eye Irritation: | 0.741 |
| Respiratory Toxicity: | 0.043 |
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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 | ||
| ENC000882 |  |
0.390 | D0Q4YK |  |
0.262 | ||
| ENC000991 |  |
0.390 | D07GRH |  |
0.236 | ||
| ENC002258 |  |
0.311 | D0E1XL |  |
0.234 | ||
| ENC001820 |  |
0.311 | D0L9ZR |  |
0.224 | ||
| ENC004743 |  |
0.311 | D04FVU |  |
0.213 | ||
| ENC005485 |  |
0.308 | D0TY5N |  |
0.212 | ||
| ENC001901 |  |
0.280 | D05QIM |  |
0.196 | ||
| ENC005409 |  |
0.280 | D00JVR |  |
0.195 | ||
| ENC000820 |  |
0.280 | D08BTB |  |
0.193 | ||
| ENC005207 |  |
0.280 | D0I0EG |  |
0.189 | ||