NPs Basic Information
|
Name |
fungerin F
|
| Molecular Formula | C12H16N2O2 | |
| IUPAC Name* |
3-[1-methyl-5-(3-methylbut-2-enyl)imidazol-4-yl]prop-2-enoicacid
|
|
| SMILES |
CC(C)=CCc1c(C=CC(=O)O)ncn1C
|
|
| InChI |
InChI=1S/C12H16N2O2/c1-9(2)4-6-11-10(5-7-12(15)16)13-8-14(11)3/h4-5,7-8H,6H2,1-3H3,(H,15,16)/b7-5+
|
|
| InChIKey |
MPDMBWBAXFOITJ-FNORWQNLSA-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: | 220.27 | ALogp: | 2.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.627 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.001 | MDCK Permeability: | 0.00000601 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.094 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.837 | Plasma Protein Binding (PPB): | 52.36% |
| Volume Distribution (VD): | 1.001 | Fu: | 59.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.457 |
| CYP2C19-inhibitor: | 0.031 | CYP2C19-substrate: | 0.151 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.267 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.108 |
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ADMET: Excretion
| Clearance (CL): | 6.328 | Half-life (T1/2): | 0.905 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.715 |
| Drug-inuced Liver Injury (DILI): | 0.631 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.41 | Maximum Recommended Daily Dose: | 0.834 |
| Skin Sensitization: | 0.905 | Carcinogencity: | 0.663 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.533 |
| Respiratory Toxicity: | 0.954 |
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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 | ||
| ENC001977 |  |
0.745 | D0C7AA |  |
0.260 | ||
| ENC002176 |  |
0.614 | D0V9EN |  |
0.238 | ||
| ENC005656 |  |
0.459 | D01ZJK |  |
0.233 | ||
| ENC005655 |  |
0.459 | D05QDC |  |
0.230 | ||
| ENC005653 |  |
0.382 | D0O4EU |  |
0.229 | ||
| ENC005660 |  |
0.379 | D0G3PI |  |
0.229 | ||
| ENC005658 |  |
0.379 | D00DKK |  |
0.229 | ||
| ENC005651 |  |
0.333 | D02DGU |  |
0.229 | ||
| ENC005654 |  |
0.329 | D09QEI |  |
0.228 | ||
| ENC004987 |  |
0.317 | D0B3HD |  |
0.212 | ||