NPs Basic Information
|
Name |
4-methoxy-3-(3-methylbut-3-en-l-ynyl)benzyl alcohol
|
| Molecular Formula | C13H14O2 | |
| IUPAC Name* |
[4-methoxy-3-(3-methylbut-3-en-1-ynyl)phenyl]methanol
|
|
| SMILES |
C=C(C)C#Cc1cc(CO)ccc1OC
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|
| InChI |
InChI=1S/C13H14O2/c1-10(2)4-6-12-8-11(9-14)5-7-13(12)15-3/h5,7-8,14H,1,9H2,2-3H3
|
|
| InChIKey |
DHEWMSAMJLJBQB-UHFFFAOYSA-N
|
|
| 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: | 202.25 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.265 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.865 | Plasma Protein Binding (PPB): | 74.23% |
| Volume Distribution (VD): | 0.959 | Fu: | 8.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.91 | CYP1A2-substrate: | 0.938 |
| CYP2C19-inhibitor: | 0.836 | CYP2C19-substrate: | 0.833 |
| CYP2C9-inhibitor: | 0.701 | CYP2C9-substrate: | 0.796 |
| CYP2D6-inhibitor: | 0.234 | CYP2D6-substrate: | 0.879 |
| CYP3A4-inhibitor: | 0.529 | CYP3A4-substrate: | 0.588 |
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ADMET: Excretion
| Clearance (CL): | 10.394 | Half-life (T1/2): | 0.617 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.021 |
| Drug-inuced Liver Injury (DILI): | 0.663 | AMES Toxicity: | 0.176 |
| Rat Oral Acute Toxicity: | 0.11 | Maximum Recommended Daily Dose: | 0.329 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.745 |
| Eye Corrosion: | 0.475 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
| ENC004651 |  |
0.783 | D0E9CD |  |
0.315 | ||
| ENC004655 |  |
0.681 | D02XJY |  |
0.286 | ||
| ENC004653 |  |
0.604 | D09GYT |  |
0.286 | ||
| ENC004654 |  |
0.589 | D0C6OQ |  |
0.281 | ||
| ENC004652 |  |
0.491 | D05CKR |  |
0.271 | ||
| ENC000986 |  |
0.462 | D0U0OT |  |
0.266 | ||
| ENC005851 |  |
0.421 | D03LGG |  |
0.259 | ||
| ENC004657 |  |
0.419 | D0U5CE |  |
0.259 | ||
| ENC000095 |  |
0.370 | D0Q9ON |  |
0.247 | ||
| ENC000507 |  |
0.370 | D0Y6KO |  |
0.243 | ||