NPs Basic Information
|
Name |
(S)-5,7-dichloro-6-methoxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid
|
| Molecular Formula | C11H10Cl2O4 | |
| IUPAC Name* |
(2S)-5,7-dichloro-6-methoxy-2-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
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|
| SMILES |
C[C@H]1CC2=C(C(=C(C(=C2O1)Cl)OC)Cl)C(=O)O
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|
| InChI |
InChI=1S/C11H10Cl2O4/c1-4-3-5-6(11(14)15)7(12)10(16-2)8(13)9(5)17-4/h4H,3H2,1-2H3,(H,14,15)/t4-/m0/s1
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|
| InChIKey |
WNECTFDZTGEGFB-BYPYZUCNSA-N
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|
| Synonyms |
(S)-5,7-dichloro-6-methoxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid
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|
| CAS | NA | |
| PubChem CID | 139587001 | |
| 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: | 277.1 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.892 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.857 | MDCK Permeability: | 0.00002240 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.194 | Plasma Protein Binding (PPB): | 97.97% |
| Volume Distribution (VD): | 0.518 | Fu: | 2.42% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.068 | CYP1A2-substrate: | 0.896 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.314 |
| CYP2C9-inhibitor: | 0.353 | CYP2C9-substrate: | 0.544 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.125 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.13 |
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ADMET: Excretion
| Clearance (CL): | 4.881 | Half-life (T1/2): | 0.491 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.7 |
| Drug-inuced Liver Injury (DILI): | 0.976 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.929 | Maximum Recommended Daily Dose: | 0.088 |
| Skin Sensitization: | 0.296 | Carcinogencity: | 0.864 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.185 |
| Respiratory Toxicity: | 0.938 |
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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 | ||
| ENC003590 |  |
0.706 | D07MEH |  |
0.280 | ||
| ENC003935 |  |
0.419 | D0C1SF |  |
0.236 | ||
| ENC003934 |  |
0.419 | D08IFL |  |
0.228 | ||
| ENC005706 |  |
0.403 | D0P0RX |  |
0.227 | ||
| ENC005705 |  |
0.368 | D03CQE |  |
0.227 | ||
| ENC005553 |  |
0.354 | D06TNL |  |
0.218 | ||
| ENC002045 |  |
0.349 | D00XHD |  |
0.208 | ||
| ENC004139 |  |
0.339 | D0WN0U |  |
0.204 | ||
| ENC003735 |  |
0.339 | D0N0ES |  |
0.200 | ||
| ENC005941 |  |
0.338 | D0D0GV |  |
0.198 | ||