NPs Basic Information
|
Name |
4-Hydroxy-3-(3-methylbut-3-en-1-yn-1-yl)benzoic acid
|
| Molecular Formula | C12H10O3 | |
| IUPAC Name* |
4-hydroxy-3-(3-methylbut-3-en-1-ynyl)benzoicacid
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|
| SMILES |
C=C(C)C#Cc1cc(C(=O)O)ccc1O
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|
| InChI |
InChI=1S/C12H10O3/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h5-7,13H,1H2,2H3,(H,14,15)
|
|
| InChIKey |
HFSFSKBQIGXUEY-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 202.21 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.688 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.065 | MDCK Permeability: | 0.00001520 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.16 | Plasma Protein Binding (PPB): | 78.73% |
| Volume Distribution (VD): | 0.351 | Fu: | 7.92% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.154 | CYP1A2-substrate: | 0.131 |
| CYP2C19-inhibitor: | 0.133 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.427 | CYP2C9-substrate: | 0.192 |
| CYP2D6-inhibitor: | 0.033 | CYP2D6-substrate: | 0.114 |
| CYP3A4-inhibitor: | 0.082 | CYP3A4-substrate: | 0.102 |
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ADMET: Excretion
| Clearance (CL): | 2.574 | Half-life (T1/2): | 0.883 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.526 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.085 |
| Rat Oral Acute Toxicity: | 0.459 | Maximum Recommended Daily Dose: | 0.156 |
| Skin Sensitization: | 0.896 | Carcinogencity: | 0.757 |
| Eye Corrosion: | 0.653 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.969 |
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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 | ||
| ENC000986 |  |
0.667 | D0C4YC |  |
0.380 | ||
| ENC004655 |  |
0.625 | D01WJL |  |
0.353 | ||
| ENC005712 |  |
0.596 | D0BA6T |  |
0.317 | ||
| ENC004146 |  |
0.519 | D0V9EN |  |
0.316 | ||
| ENC000002 |  |
0.500 | D07HBX |  |
0.314 | ||
| ENC000296 |  |
0.500 | D08HVR |  |
0.305 | ||
| ENC004987 |  |
0.481 | D0P7JZ |  |
0.302 | ||
| ENC001090 |  |
0.481 | D0I3RO |  |
0.295 | ||
| ENC002688 |  |
0.429 | D0U0OT |  |
0.290 | ||
| ENC004656 |  |
0.421 | D0S2BT |  |
0.273 | ||