NPs Basic Information
|
Name |
(S)-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid
|
| Molecular Formula | C10H10O3 | |
| IUPAC Name* |
(2S)-2-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
|
|
| SMILES |
C[C@H]1CC2=C(C=CC=C2O1)C(=O)O
|
|
| InChI |
InChI=1S/C10H10O3/c1-6-5-8-7(10(11)12)3-2-4-9(8)13-6/h2-4,6H,5H2,1H3,(H,11,12)/t6-/m0/s1
|
|
| InChIKey |
ANPLWMFQFPHIRG-LURJTMIESA-N
|
|
| Synonyms |
(S)-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid
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|
| CAS | NA | |
| PubChem CID | 96742124 | |
| 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: | 178.18 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.717 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.054 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.238 | Plasma Protein Binding (PPB): | 70.57% |
| Volume Distribution (VD): | 0.198 | Fu: | 22.27% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.087 | CYP1A2-substrate: | 0.155 |
| CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.218 |
| CYP2D6-inhibitor: | 0.076 | CYP2D6-substrate: | 0.127 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.112 |
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ADMET: Excretion
| Clearance (CL): | 6.518 | Half-life (T1/2): | 0.812 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.582 |
| Drug-inuced Liver Injury (DILI): | 0.936 | AMES Toxicity: | 0.062 |
| Rat Oral Acute Toxicity: | 0.477 | Maximum Recommended Daily Dose: | 0.055 |
| Skin Sensitization: | 0.334 | Carcinogencity: | 0.626 |
| Eye Corrosion: | 0.058 | Eye Irritation: | 0.965 |
| Respiratory Toxicity: | 0.486 |
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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 | ||
| ENC003735 |  |
0.574 | D07HBX |  |
0.370 | ||
| ENC004808 |  |
0.519 | D0GY5Z |  |
0.340 | ||
| ENC005940 |  |
0.519 | D0C4YC |  |
0.327 | ||
| ENC002975 |  |
0.500 | D01WJL |  |
0.327 | ||
| ENC005856 |  |
0.500 | D0N3UL |  |
0.304 | ||
| ENC004792 |  |
0.458 | D05FTJ |  |
0.303 | ||
| ENC002342 |  |
0.442 | D09SOA |  |
0.303 | ||
| ENC001030 |  |
0.417 | D0Q5MQ |  |
0.294 | ||
| ENC004795 |  |
0.412 | D0F5ZM |  |
0.279 | ||
| ENC003459 |  |
0.412 | D08IFL |  |
0.275 | ||