NPs Basic Information
|
Name |
4a-Methyl-dodecahydro-1h-pyrrolo[3,4-b]quinoline-6-one
|
| Molecular Formula | C12H20N2O | |
| IUPAC Name* |
4a-methyl-2,3,3a,4,5,7,8,8a,9,9a-decahydro-1H-pyrrolo[3,4-b]quinolin-6-one
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|
| SMILES |
CC12CC(=O)CCC1CC3CNCC3N2
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|
| InChI |
InChI=1S/C12H20N2O/c1-12-5-10(15)3-2-9(12)4-8-6-13-7-11(8)14-12/h8-9,11,13-14H,2-7H2,1H3
|
|
| InChIKey |
DGHPFEJLKFRYFM-UHFFFAOYSA-N
|
|
| Synonyms |
4a-methyl-dodecahydro-1h-pyrrolo[3,4-b]quinoline-6-one
|
|
| CAS | NA | |
| PubChem CID | 163408577 | |
| 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: | 208.3 | ALogp: | -0.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 41.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 15 | QED Weighted: | 0.626 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.371 | MDCK Permeability: | 0.00000171 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.253 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.923 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.446 | Plasma Protein Binding (PPB): | 18.41% |
| Volume Distribution (VD): | 1.131 | Fu: | 89.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.063 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.055 |
| CYP2D6-inhibitor: | 0.088 | CYP2D6-substrate: | 0.76 |
| CYP3A4-inhibitor: | 0.03 | CYP3A4-substrate: | 0.481 |
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ADMET: Excretion
| Clearance (CL): | 13.112 | Half-life (T1/2): | 0.733 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.307 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.935 |
| Skin Sensitization: | 0.486 | Carcinogencity: | 0.09 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.73 |
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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 | ||
| ENC000613 |  |
0.296 | D04DJN |  |
0.229 | ||
| ENC000482 |  |
0.250 | D04URO |  |
0.221 | ||
| ENC006062 |  |
0.250 | D00YWP |  |
0.205 | ||
| ENC001742 |  |
0.242 | D00ZFP |  |
0.205 | ||
| ENC003480 |  |
0.238 | D0W3OS |  |
0.202 | ||
| ENC001339 |  |
0.224 | D0H1QY |  |
0.200 | ||
| ENC004618 |  |
0.222 | D06XMU |  |
0.200 | ||
| ENC004767 |  |
0.222 | D0K0EK |  |
0.200 | ||
| ENC003255 |  |
0.217 | D0Q6NZ |  |
0.198 | ||
| ENC001079 |  |
0.217 | D0U3GL |  |
0.195 | ||