NPs Basic Information
|
Name |
2-(Hydroxymethyl)-3-propylphenol
|
| Molecular Formula | C10H14O2 | |
| IUPAC Name* |
2-(hydroxymethyl)-3-propylphenol
|
|
| SMILES |
CCCC1=C(C(=CC=C1)O)CO
|
|
| InChI |
InChI=1S/C10H14O2/c1-2-4-8-5-3-6-10(12)9(8)7-11/h3,5-6,11-12H,2,4,7H2,1H3
|
|
| InChIKey |
KUPMENMVAREIMT-UHFFFAOYSA-N
|
|
| Synonyms |
2-(hydroxymethyl)-3-propylphenol
|
|
| CAS | NA | |
| PubChem CID | 86089837 | |
| 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: | 166.22 | ALogp: | 2.6 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 12 | QED Weighted: | 0.724 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.319 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.695 |
| 30% Bioavailability (F30%): | 0.934 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.569 | Plasma Protein Binding (PPB): | 62.51% |
| Volume Distribution (VD): | 1.877 | Fu: | 26.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.859 | CYP1A2-substrate: | 0.88 |
| CYP2C19-inhibitor: | 0.204 | CYP2C19-substrate: | 0.298 |
| CYP2C9-inhibitor: | 0.04 | CYP2C9-substrate: | 0.748 |
| CYP2D6-inhibitor: | 0.604 | CYP2D6-substrate: | 0.88 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.253 |
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ADMET: Excretion
| Clearance (CL): | 11.861 | Half-life (T1/2): | 0.947 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.634 |
| Rat Oral Acute Toxicity: | 0.726 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.816 | Carcinogencity: | 0.103 |
| Eye Corrosion: | 0.058 | Eye Irritation: | 0.981 |
| Respiratory Toxicity: | 0.087 |
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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 | ||
| ENC004090 |  |
0.619 | D0T7OW |  |
0.313 | ||
| ENC004302 |  |
0.617 | D02ZJI |  |
0.300 | ||
| ENC005504 |  |
0.542 | D0K5CB |  |
0.300 | ||
| ENC004381 |  |
0.500 | D07MUN |  |
0.294 | ||
| ENC002694 |  |
0.468 | D0R9EQ |  |
0.279 | ||
| ENC000754 |  |
0.452 | D07HBX |  |
0.277 | ||
| ENC005498 |  |
0.452 | D09OQV |  |
0.276 | ||
| ENC002237 |  |
0.420 | D0S5LH |  |
0.275 | ||
| ENC001513 |  |
0.417 | D0O6IU |  |
0.269 | ||
| ENC001866 |  |
0.407 | D0YF3X |  |
0.262 | ||