NPs Basic Information
|
Name |
claudine A
|
| Molecular Formula | C18H23N | |
| IUPAC Name* |
3-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indole
|
|
| SMILES |
C=CC(C)(C)c1c[nH]c2ccc(CC=C(C)C)cc12
|
|
| InChI |
InChI=1S/C18H23N/c1-6-18(4,5)16-12-19-17-10-9-14(11-15(16)17)8-7-13(2)3/h6-7,9-12,19H,1,8H2,2-5H3
|
|
| InChIKey |
NIXWBHVKRBIARO-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 253.39 | ALogp: | 5.1 |
| HBD: | 1 | HBA: | 0 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 15.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.698 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.757 | MDCK Permeability: | 0.00001020 |
| Pgp-inhibitor: | 0.976 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.914 |
| 30% Bioavailability (F30%): | 0.915 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.078 | Plasma Protein Binding (PPB): | 97.08% |
| Volume Distribution (VD): | 5.3 | Fu: | 4.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.98 | CYP1A2-substrate: | 0.455 |
| CYP2C19-inhibitor: | 0.96 | CYP2C19-substrate: | 0.47 |
| CYP2C9-inhibitor: | 0.893 | CYP2C9-substrate: | 0.94 |
| CYP2D6-inhibitor: | 0.918 | CYP2D6-substrate: | 0.88 |
| CYP3A4-inhibitor: | 0.907 | CYP3A4-substrate: | 0.334 |
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ADMET: Excretion
| Clearance (CL): | 4.077 | Half-life (T1/2): | 0.15 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.401 |
| Drug-inuced Liver Injury (DILI): | 0.108 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.106 | Maximum Recommended Daily Dose: | 0.883 |
| Skin Sensitization: | 0.85 | Carcinogencity: | 0.094 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.829 |
| Respiratory Toxicity: | 0.339 |
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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 | ||
| ENC002096 |  |
0.493 | D0Z6UC |  |
0.321 | ||
| ENC002068 |  |
0.472 | D0AN7B |  |
0.316 | ||
| ENC002630 |  |
0.472 | D0S9MU |  |
0.294 | ||
| ENC002447 |  |
0.440 | D0O2YE |  |
0.292 | ||
| ENC006144 |  |
0.440 | D0NG7O |  |
0.287 | ||
| ENC003865 |  |
0.417 | D0P0SM |  |
0.272 | ||
| ENC001366 |  |
0.394 | D0T3KI |  |
0.272 | ||
| ENC004149 |  |
0.359 | D00XWD |  |
0.264 | ||
| ENC002214 |  |
0.352 | D0W7WC |  |
0.262 | ||
| ENC002069 |  |
0.351 | D05EJG |  |
0.237 | ||