NPs Basic Information
|
Name |
Isobenzofuranbutanoic acid
|
| Molecular Formula | C12H12O3 | |
| IUPAC Name* |
4-(2-benzofuran-1-yl)butanoic acid
|
|
| SMILES |
C1=CC2=COC(=C2C=C1)CCCC(=O)O
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|
| InChI |
InChI=1S/C12H12O3/c13-12(14)7-3-6-11-10-5-2-1-4-9(10)8-15-11/h1-2,4-5,8H,3,6-7H2,(H,13,14)
|
|
| InChIKey |
MEAJAPWAUUJZNJ-UHFFFAOYSA-N
|
|
| Synonyms |
isobenzofuranbutanoic acid
|
|
| CAS | NA | |
| PubChem CID | 86253677 | |
| 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: | 204.22 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 50.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.827 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.838 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.18 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.133 | Plasma Protein Binding (PPB): | 96.58% |
| Volume Distribution (VD): | 0.668 | Fu: | 1.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.17 | CYP1A2-substrate: | 0.236 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.881 |
| CYP2D6-inhibitor: | 0.028 | CYP2D6-substrate: | 0.522 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.067 |
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ADMET: Excretion
| Clearance (CL): | 5.843 | Half-life (T1/2): | 0.893 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.244 |
| Drug-inuced Liver Injury (DILI): | 0.925 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.42 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.305 | Carcinogencity: | 0.749 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.243 |
| Respiratory Toxicity: | 0.283 |
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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 | ||
| ENC000004 |  |
0.451 | D0P2GK |  |
0.393 | ||
| ENC000043 |  |
0.404 | D05EJG |  |
0.349 | ||
| ENC002014 |  |
0.390 | D06LHG |  |
0.329 | ||
| ENC004716 |  |
0.390 | D0M9DC |  |
0.321 | ||
| ENC000675 |  |
0.389 | D07HBX |  |
0.321 | ||
| ENC005757 |  |
0.375 | D0V8QT |  |
0.315 | ||
| ENC000054 |  |
0.365 | D00DZN |  |
0.311 | ||
| ENC000999 |  |
0.356 | D0R1CR |  |
0.310 | ||
| ENC001333 |  |
0.352 | D0Y7EM |  |
0.309 | ||
| ENC000409 |  |
0.352 | D0K1XK |  |
0.300 | ||