NPs Basic Information
|
Name |
investiamide
|
| Molecular Formula | C11H15NO2 | |
| IUPAC Name* |
N-[2-(4-methoxyphenyl)ethyl]acetamide
|
|
| SMILES |
COc1ccc(CCNC(C)=O)cc1
|
|
| InChI |
InChI=1S/C11H15NO2/c1-9(13)12-8-7-10-3-5-11(14-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,12,13)
|
|
| InChIKey |
VIFWHZYHQSVJGD-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: | 193.25 | ALogp: | 1.4 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.3 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.792 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.482 | MDCK Permeability: | 0.00002690 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.052 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.964 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.896 | Plasma Protein Binding (PPB): | 33.91% |
| Volume Distribution (VD): | 1.068 | Fu: | 45.47% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.857 | CYP1A2-substrate: | 0.923 |
| CYP2C19-inhibitor: | 0.746 | CYP2C19-substrate: | 0.888 |
| CYP2C9-inhibitor: | 0.11 | CYP2C9-substrate: | 0.723 |
| CYP2D6-inhibitor: | 0.613 | CYP2D6-substrate: | 0.889 |
| CYP3A4-inhibitor: | 0.163 | CYP3A4-substrate: | 0.408 |
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ADMET: Excretion
| Clearance (CL): | 6.151 | Half-life (T1/2): | 0.748 |
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ADMET: Toxicity
| hERG Blockers: | 0.066 | Human Hepatotoxicity (H-HT): | 0.773 |
| Drug-inuced Liver Injury (DILI): | 0.143 | AMES Toxicity: | 0.112 |
| Rat Oral Acute Toxicity: | 0.037 | Maximum Recommended Daily Dose: | 0.296 |
| Skin Sensitization: | 0.25 | Carcinogencity: | 0.288 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.095 |
| Respiratory Toxicity: | 0.023 |
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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 | ||
| ENC000870 |  |
0.667 | D0AN7B |  |
0.526 | ||
| ENC000201 |  |
0.533 | D05CKR |  |
0.450 | ||
| ENC001338 |  |
0.531 | D03XTC |  |
0.406 | ||
| ENC000223 |  |
0.523 | D00WCX |  |
0.403 | ||
| ENC000693 |  |
0.521 | D02HXS |  |
0.400 | ||
| ENC000638 |  |
0.490 | D01UXC |  |
0.379 | ||
| ENC000310 |  |
0.489 | D02AQY |  |
0.375 | ||
| ENC000298 |  |
0.469 | D0I2MK |  |
0.373 | ||
| ENC000221 |  |
0.455 | D0KD1U |  |
0.358 | ||
| ENC000106 |  |
0.442 | D02DPU |  |
0.355 | ||