NPs Basic Information
|
Name |
Akodionine
|
| Molecular Formula | C10H16N2O2 | |
| IUPAC Name* |
(1S,8aR)-1-propan-2-yl-1,2,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-3,5-dione
|
|
| SMILES |
CC(C)[C@H]1[C@H]2CCCC(=O)N2C(=O)N1
|
|
| InChI |
InChI=1S/C10H16N2O2/c1-6(2)9-7-4-3-5-8(13)12(7)10(14)11-9/h6-7,9H,3-5H2,1-2H3,(H,11,14)/t7-,9+/m1/s1
|
|
| InChIKey |
LGBLJRRKJGMNEN-APPZFPTMSA-N
|
|
| Synonyms |
Akodionine
|
|
| CAS | NA | |
| PubChem CID | 139583390 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 196.25 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.692 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.625 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.59 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.195 |
| 30% Bioavailability (F30%): | 0.586 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 41.38% |
| Volume Distribution (VD): | 0.845 | Fu: | 60.13% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.473 |
| CYP2C19-inhibitor: | 0.088 | CYP2C19-substrate: | 0.84 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.494 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.237 |
| CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.628 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.58 | Half-life (T1/2): | 0.732 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.496 |
| Drug-inuced Liver Injury (DILI): | 0.617 | AMES Toxicity: | 0.04 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.026 |
| Skin Sensitization: | 0.446 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.095 |
| Respiratory Toxicity: | 0.032 |
——————————————————————————————————————————
*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 | ||
| ENC005409 |  |
0.407 | D0E1XL |  |
0.250 | ||
| ENC001901 |  |
0.407 | D0P7VJ |  |
0.236 | ||
| ENC000820 |  |
0.407 | D00ETS |  |
0.235 | ||
| ENC005207 |  |
0.407 | D02IIW |  |
0.233 | ||
| ENC005973 |  |
0.407 | D0Q4YK |  |
0.226 | ||
| ENC005708 |  |
0.362 | D0S8LV |  |
0.220 | ||
| ENC005848 |  |
0.362 | D0R2KF |  |
0.219 | ||
| ENC000834 |  |
0.362 | D04CSZ |  |
0.218 | ||
| ENC005974 |  |
0.362 | D0N4EC |  |
0.204 | ||
| ENC001907 |  |
0.362 | D02DPU |  |
0.203 | ||