NPs Basic Information
|
Name |
Malassezione
|
| Molecular Formula | C19H16N2O | |
| IUPAC Name* |
1,3-bis(1H-indol-3-yl)propan-2-one
|
|
| SMILES |
C1=CC=C2C(=C1)C(=CN2)CC(=O)CC3=CNC4=CC=CC=C43
|
|
| InChI |
InChI=1S/C19H16N2O/c22-15(9-13-11-20-18-7-3-1-5-16(13)18)10-14-12-21-19-8-4-2-6-17(14)19/h1-8,11-12,20-21H,9-10H2
|
|
| InChIKey |
OULRFLUQRMGBEN-UHFFFAOYSA-N
|
|
| Synonyms |
Malassezione; 1,3-bis(indol-3-yl)acetone; SCHEMBL21479833
|
|
| CAS | NA | |
| PubChem CID | 11483104 | |
| 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: | 288.3 | ALogp: | 3.4 |
| HBD: | 2 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 48.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.565 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.021 | MDCK Permeability: | 0.00001340 |
| Pgp-inhibitor: | 0.813 | Pgp-substrate: | 0.067 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.086 |
| 30% Bioavailability (F30%): | 0.163 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.435 | Plasma Protein Binding (PPB): | 95.75% |
| Volume Distribution (VD): | 0.612 | Fu: | 2.26% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.948 | CYP1A2-substrate: | 0.616 |
| CYP2C19-inhibitor: | 0.968 | CYP2C19-substrate: | 0.097 |
| CYP2C9-inhibitor: | 0.897 | CYP2C9-substrate: | 0.98 |
| CYP2D6-inhibitor: | 0.733 | CYP2D6-substrate: | 0.877 |
| CYP3A4-inhibitor: | 0.935 | CYP3A4-substrate: | 0.238 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.995 | Half-life (T1/2): | 0.911 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.113 | Human Hepatotoxicity (H-HT): | 0.298 |
| Drug-inuced Liver Injury (DILI): | 0.967 | AMES Toxicity: | 0.469 |
| Rat Oral Acute Toxicity: | 0.439 | Maximum Recommended Daily Dose: | 0.894 |
| Skin Sensitization: | 0.795 | Carcinogencity: | 0.042 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.088 |
| Respiratory Toxicity: | 0.927 |
——————————————————————————————————————————
*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 | ||
| ENC006143 |  |
0.766 | D0BV3J |  |
0.533 | ||
| ENC004358 |  |
0.766 | D05EJG |  |
0.390 | ||
| ENC003208 |  |
0.549 | D0E3OF |  |
0.340 | ||
| ENC001912 |  |
0.468 | D0B1FE |  |
0.333 | ||
| ENC004934 |  |
0.468 | D0G1VX |  |
0.333 | ||
| ENC004531 |  |
0.468 | D0M9DC |  |
0.330 | ||
| ENC004357 |  |
0.467 | D0QV5T |  |
0.330 | ||
| ENC004356 |  |
0.467 | D04MSM |  |
0.330 | ||
| ENC000043 |  |
0.457 | D02DMQ |  |
0.324 | ||
| ENC004355 |  |
0.451 | D09VXM |  |
0.320 | ||