NPs Basic Information
|
Name |
(S)-5,7-dichloro-6-hydroxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid
|
| Molecular Formula | C10H8Cl2O4 | |
| IUPAC Name* |
(2S)-5,7-dichloro-6-hydroxy-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)O)Cl)C(=O)O
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|
| InChI |
InChI=1S/C10H8Cl2O4/c1-3-2-4-5(10(14)15)6(11)8(13)7(12)9(4)16-3/h3,13H,2H2,1H3,(H,14,15)/t3-/m0/s1
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|
| InChIKey |
XVIJGBVFPGZOOI-VKHMYHEASA-N
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|
| Synonyms |
(S)-5,7-dichloro-6-hydroxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid
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|
| CAS | NA | |
| PubChem CID | 139583563 | |
| 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: | 263.07 | ALogp: | 2.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.813 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.108 | MDCK Permeability: | 0.00002310 |
| Pgp-inhibitor: | 0.009 | 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): | 0.255 | Plasma Protein Binding (PPB): | 97.97% |
| Volume Distribution (VD): | 0.503 | Fu: | 2.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.061 | CYP1A2-substrate: | 0.422 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.255 | CYP2C9-substrate: | 0.304 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.105 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.063 |
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ADMET: Excretion
| Clearance (CL): | 2.773 | Half-life (T1/2): | 0.732 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.808 |
| Drug-inuced Liver Injury (DILI): | 0.975 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.725 | Maximum Recommended Daily Dose: | 0.089 |
| Skin Sensitization: | 0.38 | Carcinogencity: | 0.855 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.327 |
| Respiratory Toxicity: | 0.956 |
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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 | ||
| ENC003719 |  |
0.706 | D08IFL |  |
0.237 | ||
| ENC005706 |  |
0.527 | D07MEH |  |
0.229 | ||
| ENC002045 |  |
0.414 | D0D0GV |  |
0.221 | ||
| ENC003735 |  |
0.404 | D06TNL |  |
0.211 | ||
| ENC004808 |  |
0.393 | D0N0ES |  |
0.210 | ||
| ENC005940 |  |
0.393 | D0ZX2G |  |
0.198 | ||
| ENC005703 |  |
0.390 | D0YH0N |  |
0.195 | ||
| ENC003934 |  |
0.371 | D0X7JN |  |
0.194 | ||
| ENC004364 |  |
0.349 | D0D1HW |  |
0.192 | ||
| ENC003116 |  |
0.345 | D0C1SF |  |
0.189 | ||