NPs Basic Information
|
Name |
Benzaldehyde, 3-benzyloxy-2-fluoro-4-methoxy-
|
| Molecular Formula | C15H13FO3 | |
| IUPAC Name* |
2-fluoro-4-methoxy-3-phenylmethoxybenzaldehyde
|
|
| SMILES |
COC1=C(C(=C(C=C1)C=O)F)OCC2=CC=CC=C2
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|
| InChI |
InChI=1S/C15H13FO3/c1-18-13-8-7-12(9-17)14(16)15(13)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
|
|
| InChIKey |
GKABEIWEWXFWMQ-UHFFFAOYSA-N
|
|
| Synonyms |
Benzaldehyde, 3-benzyloxy-2-fluoro-4-methoxy-; SCHEMBL5038227; ZINC141837398; 3-(Benzyloxy)-2-fluoro-4-methoxybenzaldehyde; 3-(Benzyloxy)-2-fluoro-4-methoxybenzaldehyde #; 701268-62-4
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|
| CAS | NA | |
| PubChem CID | 561295 | |
| 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: | 260.26 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.762 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.603 | MDCK Permeability: | 0.00003680 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.561 | Plasma Protein Binding (PPB): | 97.43% |
| Volume Distribution (VD): | 0.719 | Fu: | 2.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.965 | CYP1A2-substrate: | 0.817 |
| CYP2C19-inhibitor: | 0.959 | CYP2C19-substrate: | 0.408 |
| CYP2C9-inhibitor: | 0.843 | CYP2C9-substrate: | 0.916 |
| CYP2D6-inhibitor: | 0.025 | CYP2D6-substrate: | 0.781 |
| CYP3A4-inhibitor: | 0.202 | CYP3A4-substrate: | 0.383 |
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ADMET: Excretion
| Clearance (CL): | 6.745 | Half-life (T1/2): | 0.39 |
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ADMET: Toxicity
| hERG Blockers: | 0.137 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.428 | AMES Toxicity: | 0.607 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.082 |
| Skin Sensitization: | 0.352 | Carcinogencity: | 0.735 |
| Eye Corrosion: | 0.084 | Eye Irritation: | 0.956 |
| Respiratory Toxicity: | 0.368 |
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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 | ||
| ENC001446 |  |
0.535 | D0H6TP |  |
0.420 | ||
| ENC002396 |  |
0.443 | D0G1VX |  |
0.365 | ||
| ENC005605 |  |
0.400 | D0KS6W |  |
0.346 | ||
| ENC000308 |  |
0.371 | D08CCE |  |
0.341 | ||
| ENC003482 |  |
0.370 | D09VXM |  |
0.330 | ||
| ENC005604 |  |
0.370 | D0E6OC |  |
0.330 | ||
| ENC005603 |  |
0.370 | D05MBZ |  |
0.320 | ||
| ENC000077 |  |
0.365 | D0A1PX |  |
0.316 | ||
| ENC005618 |  |
0.364 | D0IN7I |  |
0.313 | ||
| ENC003324 |  |
0.363 | D0D0YM |  |
0.313 | ||