NPs Basic Information
|
Name |
4-hydroxy-3-(3-methylbut-3-en-l-ynyl)benzyl alcohol
|
| Molecular Formula | C12H12O2 | |
| IUPAC Name* |
4-(hydroxymethyl)-2-(3-methylbut-3-en-1-ynyl)phenol
|
|
| SMILES |
C=C(C)C#Cc1cc(CO)ccc1O
|
|
| InChI |
InChI=1S/C12H12O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h4,6-7,13-14H,1,8H2,2H3
|
|
| InChIKey |
NEJCAIANHLARHR-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 188.23 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.664 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.31 | MDCK Permeability: | 0.00001850 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.704 | Plasma Protein Binding (PPB): | 73.37% |
| Volume Distribution (VD): | 0.647 | Fu: | 9.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.814 | CYP1A2-substrate: | 0.714 |
| CYP2C19-inhibitor: | 0.619 | CYP2C19-substrate: | 0.47 |
| CYP2C9-inhibitor: | 0.655 | CYP2C9-substrate: | 0.828 |
| CYP2D6-inhibitor: | 0.467 | CYP2D6-substrate: | 0.808 |
| CYP3A4-inhibitor: | 0.322 | CYP3A4-substrate: | 0.34 |
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ADMET: Excretion
| Clearance (CL): | 12.522 | Half-life (T1/2): | 0.764 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.622 | AMES Toxicity: | 0.62 |
| Rat Oral Acute Toxicity: | 0.835 | Maximum Recommended Daily Dose: | 0.568 |
| Skin Sensitization: | 0.944 | Carcinogencity: | 0.715 |
| Eye Corrosion: | 0.725 | Eye Irritation: | 0.99 |
| Respiratory Toxicity: | 0.955 |
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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 |  |
0.698 | D0T7OW |  |
0.333 | ||
| ENC004656 |  |
0.681 | D0BA6T |  |
0.328 | ||
| ENC005851 |  |
0.625 | D0U0OT |  |
0.322 | ||
| ENC004651 |  |
0.519 | D08HVR |  |
0.316 | ||
| ENC003699 |  |
0.424 | D0P7JZ |  |
0.311 | ||
| ENC005712 |  |
0.421 | D0Y6KO |  |
0.292 | ||
| ENC004653 |  |
0.414 | D0C4YC |  |
0.288 | ||
| ENC004654 |  |
0.410 | D04PHC |  |
0.281 | ||
| ENC002943 |  |
0.400 | D02ZJI |  |
0.277 | ||
| ENC002786 |  |
0.377 | D0K5CB |  |
0.277 | ||