NPs Basic Information
|
Name |
3,7-Dihydroxy-1,9-dimethyldibenzofuran
|
| Molecular Formula | C14H12O3 | |
| IUPAC Name* |
1,9-dimethyldibenzofuran-3,7-diol
|
|
| SMILES |
CC1=CC(=CC2=C1C3=C(O2)C=C(C=C3C)O)O
|
|
| InChI |
InChI=1S/C14H12O3/c1-7-3-9(15)5-11-13(7)14-8(2)4-10(16)6-12(14)17-11/h3-6,15-16H,1-2H3
|
|
| InChIKey |
SCSANHGJZDQFTD-UHFFFAOYSA-N
|
|
| Synonyms |
3,7-dihydroxy-1,9-dimethyldibenzofuran; SCSANHGJZDQFTD-UHFFFAOYSA-; DTXSID301300660; 1,9-dimethyldibenzofuran-3,7-diol; 1,9-Dimethyl-3,7-dibenzofurandiol; 35065-26-0
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|
| CAS | 35065-26-0 | |
| PubChem CID | 21580524 | |
| 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: | 228.24 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 53.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 17 | QED Weighted: | 0.602 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.971 | MDCK Permeability: | 0.00000956 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.989 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.954 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.033 | Plasma Protein Binding (PPB): | 96.38% |
| Volume Distribution (VD): | 0.654 | Fu: | 4.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.988 | CYP1A2-substrate: | 0.885 |
| CYP2C19-inhibitor: | 0.711 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.637 | CYP2C9-substrate: | 0.953 |
| CYP2D6-inhibitor: | 0.908 | CYP2D6-substrate: | 0.919 |
| CYP3A4-inhibitor: | 0.546 | CYP3A4-substrate: | 0.164 |
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ADMET: Excretion
| Clearance (CL): | 12.279 | Half-life (T1/2): | 0.829 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.072 |
| Drug-inuced Liver Injury (DILI): | 0.725 | AMES Toxicity: | 0.475 |
| Rat Oral Acute Toxicity: | 0.127 | Maximum Recommended Daily Dose: | 0.936 |
| Skin Sensitization: | 0.892 | Carcinogencity: | 0.097 |
| Eye Corrosion: | 0.339 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.686 |
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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 | ||
| ENC001574 |  |
0.678 | D04AIT |  |
0.364 | ||
| ENC001750 |  |
0.594 | D0K8KX |  |
0.338 | ||
| ENC001652 |  |
0.571 | D07EXH |  |
0.315 | ||
| ENC004887 |  |
0.540 | D06GCK |  |
0.289 | ||
| ENC004883 |  |
0.540 | D0FA2O |  |
0.288 | ||
| ENC005648 |  |
0.529 | D02UFG |  |
0.279 | ||
| ENC005808 |  |
0.522 | D0M8RC |  |
0.271 | ||
| ENC004846 |  |
0.522 | D07MGA |  |
0.271 | ||
| ENC001653 |  |
0.522 | D0H2ZW |  |
0.241 | ||
| ENC005191 |  |
0.522 | D04XEG |  |
0.241 | ||