NPs Basic Information
|
Name |
3-[(2R)-2-Hydroxy-3,3-dichloropropyl]-6,8-dihydroxy-1H-2-benzopyran-1-one
|
| Molecular Formula | C12H10Cl2O5 | |
| IUPAC Name* |
3-[(2R)-3,3-dichloro-2-hydroxypropyl]-6,8-dihydroxyisochromen-1-one
|
|
| SMILES |
C1=C2C=C(OC(=O)C2=C(C=C1O)O)C[C@H](C(Cl)Cl)O
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|
| InChI |
InChI=1S/C12H10Cl2O5/c13-11(14)9(17)4-7-2-5-1-6(15)3-8(16)10(5)12(18)19-7/h1-3,9,11,15-17H,4H2/t9-/m1/s1
|
|
| InChIKey |
OOPPUAGCTAYOTR-SECBINFHSA-N
|
|
| Synonyms |
Desmethyldichlorodiaportin; 3-[(2R)-2-Hydroxy-3,3-dichloropropyl]-6,8-dihydroxy-1H-2-benzopyran-1-one
|
|
| CAS | NA | |
| PubChem CID | 24882465 | |
| 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: | 305.11 | ALogp: | 2.7 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.758 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.851 | MDCK Permeability: | 0.00003920 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.843 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.047 | Plasma Protein Binding (PPB): | 88.01% |
| Volume Distribution (VD): | 0.633 | Fu: | 13.41% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.892 | CYP1A2-substrate: | 0.708 |
| CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.28 |
| CYP2C9-inhibitor: | 0.12 | CYP2C9-substrate: | 0.944 |
| CYP2D6-inhibitor: | 0.051 | CYP2D6-substrate: | 0.24 |
| CYP3A4-inhibitor: | 0.046 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 7.537 | Half-life (T1/2): | 0.851 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.232 |
| Drug-inuced Liver Injury (DILI): | 0.183 | AMES Toxicity: | 0.092 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.668 |
| Skin Sensitization: | 0.668 | Carcinogencity: | 0.324 |
| Eye Corrosion: | 0.024 | Eye Irritation: | 0.639 |
| Respiratory Toxicity: | 0.813 |
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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 | ||
| ENC001634 |  |
0.750 | D04AIT |  |
0.329 | ||
| ENC001569 |  |
0.732 | D0K8KX |  |
0.321 | ||
| ENC004556 |  |
0.732 | D02UFG |  |
0.282 | ||
| ENC001951 |  |
0.673 | D07MGA |  |
0.273 | ||
| ENC005394 |  |
0.667 | D07EXH |  |
0.271 | ||
| ENC004438 |  |
0.667 | D04XEG |  |
0.258 | ||
| ENC005299 |  |
0.667 | D0M8RC |  |
0.257 | ||
| ENC005393 |  |
0.661 | D08HVR |  |
0.239 | ||
| ENC003883 |  |
0.651 | D07MOX |  |
0.239 | ||
| ENC004995 |  |
0.641 | D02FCQ |  |
0.237 | ||