NPs Basic Information
|
Name |
dichlorodiaportinol
|
| Molecular Formula | C13H12Cl2O6 | |
| IUPAC Name* |
3-(3,3-dichloro-1,2-dihydroxypropyl)-8-hydroxy-6-methoxyisochromen-1-one
|
|
| SMILES |
COc1cc(O)c2c(=O)oc(C(O)C(O)C(Cl)Cl)cc2c1
|
|
| InChI |
InChI=1S/C13H12Cl2O6/c1-20-6-2-5-3-8(10(17)11(18)12(14)15)21-13(19)9(5)7(16)4-6/h2-4,10-12,16-18H,1H3/t10-,11-/m0/s1
|
|
| InChIKey |
LGYZNFBTWYDOGL-QWRGUYRKSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 335.14 | ALogp: | 1.7 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 100.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.742 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.087 | MDCK Permeability: | 0.00054883 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.597 |
| Human Intestinal Absorption (HIA): | 0.036 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.105 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.08 | Plasma Protein Binding (PPB): | 91.60% |
| Volume Distribution (VD): | 0.883 | Fu: | 6.22% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.518 | CYP1A2-substrate: | 0.904 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.816 |
| CYP2C9-inhibitor: | 0.023 | CYP2C9-substrate: | 0.908 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.417 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.174 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 3.747 | Half-life (T1/2): | 0.536 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.227 |
| Drug-inuced Liver Injury (DILI): | 0.161 | AMES Toxicity: | 0.123 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.236 |
| Skin Sensitization: | 0.162 | Carcinogencity: | 0.215 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.043 |
| Respiratory Toxicity: | 0.885 |
——————————————————————————————————————————
*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 | ||
| ENC005212 |  |
1.000 | D07MGA |  |
0.258 | ||
| ENC003883 |  |
0.758 | D04AIT |  |
0.253 | ||
| ENC001634 |  |
0.667 | D06GCK |  |
0.250 | ||
| ENC005110 |  |
0.576 | D0K8KX |  |
0.247 | ||
| ENC005211 |  |
0.567 | D0DJ1B |  |
0.241 | ||
| ENC001632 |  |
0.567 | D09GYT |  |
0.231 | ||
| ENC002072 |  |
0.565 | D04UTT |  |
0.229 | ||
| ENC002113 |  |
0.565 | D08SKH |  |
0.229 | ||
| ENC002509 |  |
0.507 | D03MGL |  |
0.229 | ||
| ENC003881 |  |
0.494 | D0Q1IT |  |
0.223 | ||