NPs Basic Information
|
Name |
(S)-6-hydroxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
(2S)-6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
|
|
| SMILES |
C[C@H]1CC2=C(C=C(C=C2O1)O)C(=O)O
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|
| InChI |
InChI=1S/C10H10O4/c1-5-2-7-8(10(12)13)3-6(11)4-9(7)14-5/h3-5,11H,2H2,1H3,(H,12,13)/t5-/m0/s1
|
|
| InChIKey |
WIBUSMFVNUWHPI-YFKPBYRVSA-N
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|
| Synonyms |
(S)-6-hydroxy-2-methyl-2,3-dihydrobenzofuran-4-carboxylic acid
|
|
| CAS | NA | |
| PubChem CID | 139587282 | |
| 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: | 194.18 | ALogp: | 1.5 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.716 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.243 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.63 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.108 | Plasma Protein Binding (PPB): | 54.22% |
| Volume Distribution (VD): | 0.345 | Fu: | 32.58% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.071 | CYP1A2-substrate: | 0.104 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.232 |
| CYP2D6-inhibitor: | 0.078 | CYP2D6-substrate: | 0.151 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.08 |
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ADMET: Excretion
| Clearance (CL): | 9.427 | Half-life (T1/2): | 0.877 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.477 |
| Drug-inuced Liver Injury (DILI): | 0.943 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.203 | Maximum Recommended Daily Dose: | 0.235 |
| Skin Sensitization: | 0.44 | Carcinogencity: | 0.148 |
| Eye Corrosion: | 0.048 | Eye Irritation: | 0.911 |
| Respiratory Toxicity: | 0.644 |
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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 | ||
| ENC003116 |  |
0.574 | D01WJL |  |
0.314 | ||
| ENC004808 |  |
0.500 | D0C4YC |  |
0.314 | ||
| ENC005940 |  |
0.500 | D07MGA |  |
0.286 | ||
| ENC005718 |  |
0.490 | D07HBX |  |
0.275 | ||
| ENC005248 |  |
0.434 | D08LFZ |  |
0.261 | ||
| ENC000960 |  |
0.434 | D07UXP |  |
0.247 | ||
| ENC005249 |  |
0.434 | D07EXH |  |
0.240 | ||
| ENC003590 |  |
0.404 | D0G5UB |  |
0.225 | ||
| ENC004180 |  |
0.400 | D00KRE |  |
0.225 | ||
| ENC002387 |  |
0.386 | D02RSN |  |
0.222 | ||