NPs Basic Information
|
Name |
Dichlorodiaportin
|
| Molecular Formula | C13H12Cl2O5 | |
| IUPAC Name* |
3-[(2R)-3,3-dichloro-2-hydroxypropyl]-8-hydroxy-6-methoxyisochromen-1-one
|
|
| SMILES |
COC1=CC(=C2C(=C1)C=C(OC2=O)C[C@H](C(Cl)Cl)O)O
|
|
| InChI |
InChI=1S/C13H12Cl2O5/c1-19-7-2-6-3-8(5-10(17)12(14)15)20-13(18)11(6)9(16)4-7/h2-4,10,12,16-17H,5H2,1H3/t10-/m1/s1
|
|
| InChIKey |
RCUFLECOBNVNRE-SNVBAGLBSA-N
|
|
| Synonyms |
Dichlorodiaportin; CHEMBL4165254; ZINC67910584
|
|
| CAS | NA | |
| PubChem CID | 5324333 | |
| ChEMBL ID | CHEMBL4165254 |
*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: | 319.13 | ALogp: | 3.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.847 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.819 | MDCK Permeability: | 0.00004330 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.757 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.151 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.071 | Plasma Protein Binding (PPB): | 94.76% |
| Volume Distribution (VD): | 0.763 | Fu: | 4.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.957 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.059 | CYP2C19-substrate: | 0.822 |
| CYP2C9-inhibitor: | 0.19 | CYP2C9-substrate: | 0.941 |
| CYP2D6-inhibitor: | 0.062 | CYP2D6-substrate: | 0.631 |
| CYP3A4-inhibitor: | 0.058 | CYP3A4-substrate: | 0.365 |
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ADMET: Excretion
| Clearance (CL): | 5.421 | Half-life (T1/2): | 0.604 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.397 |
| Drug-inuced Liver Injury (DILI): | 0.204 | AMES Toxicity: | 0.141 |
| Rat Oral Acute Toxicity: | 0.103 | Maximum Recommended Daily Dose: | 0.661 |
| Skin Sensitization: | 0.464 | Carcinogencity: | 0.353 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.493 |
| Respiratory Toxicity: | 0.892 |
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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 | ||
| ENC002509 |  |
0.750 | D06GCK |  |
0.255 | ||
| ENC005211 |  |
0.746 | D0Q1IT |  |
0.253 | ||
| ENC001632 |  |
0.746 | D0D1DI |  |
0.253 | ||
| ENC002072 |  |
0.710 | D04KJO |  |
0.253 | ||
| ENC004994 |  |
0.667 | D07MGA |  |
0.250 | ||
| ENC005212 |  |
0.667 | D0DJ1B |  |
0.247 | ||
| ENC003881 |  |
0.584 | D04UTT |  |
0.245 | ||
| ENC005210 |  |
0.584 | D04AIT |  |
0.244 | ||
| ENC002113 |  |
0.583 | D0K8KX |  |
0.239 | ||
| ENC001569 |  |
0.563 | D0U0OT |  |
0.237 | ||