NPs Basic Information
|
Name |
Brassicadio
|
| Molecular Formula | C16H24O2 | |
| IUPAC Name* |
(2-tert-butyl-6-propyl-2,3-dihydro-1-benzofuran-7-yl)methanol
|
|
| SMILES |
CCCc1ccc2c(c1CO)OC(C(C)(C)C)C2
|
|
| InChI |
InChI=1S/C16H24O2/c1-5-6-11-7-8-12-9-14(16(2,3)4)18-15(12)13(11)10-17/h7-8,14,17H,5-6,9-10H2,1-4H3/t14-/m1/s1
|
|
| InChIKey |
WVJGJBQILVWCFP-CQSZACIVSA-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: | 248.37 | ALogp: | 3.5 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.868 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.368 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.077 | Pgp-substrate: | 0.003 |
| 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): | 0.832 | Plasma Protein Binding (PPB): | 96.02% |
| Volume Distribution (VD): | 3.51 | Fu: | 4.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.351 | CYP1A2-substrate: | 0.544 |
| CYP2C19-inhibitor: | 0.458 | CYP2C19-substrate: | 0.396 |
| CYP2C9-inhibitor: | 0.083 | CYP2C9-substrate: | 0.85 |
| CYP2D6-inhibitor: | 0.272 | CYP2D6-substrate: | 0.897 |
| CYP3A4-inhibitor: | 0.176 | CYP3A4-substrate: | 0.492 |
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ADMET: Excretion
| Clearance (CL): | 9.535 | Half-life (T1/2): | 0.699 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.041 |
| Rat Oral Acute Toxicity: | 0.093 | Maximum Recommended Daily Dose: | 0.393 |
| Skin Sensitization: | 0.734 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.19 |
| Respiratory Toxicity: | 0.138 |
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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 | ||
| ENC004985 |  |
0.581 | D0K5CB |  |
0.270 | ||
| ENC004087 |  |
0.538 | D02ZJI |  |
0.270 | ||
| ENC004088 |  |
0.471 | D0SS4P |  |
0.253 | ||
| ENC004090 |  |
0.424 | D05SHK |  |
0.239 | ||
| ENC003028 |  |
0.390 | D0L7AS |  |
0.230 | ||
| ENC004508 |  |
0.315 | D00NJL |  |
0.228 | ||
| ENC003328 |  |
0.306 | D05VIX |  |
0.228 | ||
| ENC002986 |  |
0.304 | D06AWE |  |
0.222 | ||
| ENC002640 |  |
0.299 | D0H2JP |  |
0.222 | ||
| ENC003153 |  |
0.296 | D03SFU |  |
0.221 | ||