![]() |
Name |
5-Chloro-1-O-methyl-omega-hydroxyemodin
|
Molecular Formula | C16H11ClO6 | |
IUPAC Name* |
1-chloro-2,4-dihydroxy-7-(hydroxymethyl)-5-methoxyanthracene-9,10-dione
|
|
SMILES |
COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C(=C(C=C3O)O)Cl)CO
|
|
InChI |
InChI=1S/C16H11ClO6/c1-23-10-3-6(5-18)2-7-11(10)16(22)12-8(19)4-9(20)14(17)13(12)15(7)21/h2-4,18-20H,5H2,1H3
|
|
InChIKey |
GFNBQXKNWQSVTJ-UHFFFAOYSA-N
|
|
Synonyms |
CHEMBL1643638; 5-Chloro-1-O-methyl-omega-hydroxyemodin; 5-chloro-omega-hydroxy-1-O-methylemodin
|
|
CAS | NA | |
PubChem CID | 53319344 | |
ChEMBL ID | CHEMBL1643638 |
Chemical Classification: |
|
|
---|
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 |
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 |
Molecular Weight: | 334.71 | ALogp: | 2.4 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 104.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 23 | QED Weighted: | 0.665 |
Caco-2 Permeability: | -5.153 | MDCK Permeability: | 0.00000631 |
Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.328 | 20% Bioavailability (F20%): | 0.041 |
30% Bioavailability (F30%): | 0.99 |
Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 97.17% |
Volume Distribution (VD): | 0.487 | Fu: | 6.04% |
CYP1A2-inhibitor: | 0.88 | CYP1A2-substrate: | 0.661 |
CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.056 |
CYP2C9-inhibitor: | 0.599 | CYP2C9-substrate: | 0.616 |
CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.168 |
CYP3A4-inhibitor: | 0.074 | CYP3A4-substrate: | 0.042 |
Clearance (CL): | 5.26 | Half-life (T1/2): | 0.782 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.035 |
Drug-inuced Liver Injury (DILI): | 0.794 | AMES Toxicity: | 0.439 |
Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.89 |
Skin Sensitization: | 0.873 | Carcinogencity: | 0.039 |
Eye Corrosion: | 0.239 | Eye Irritation: | 0.938 |
Respiratory Toxicity: | 0.785 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002766 | ![]() |
0.779 | D07MGA | ![]() |
0.337 | ||
ENC005602 | ![]() |
0.694 | D0C9XJ | ![]() |
0.313 | ||
ENC001971 | ![]() |
0.694 | D07VLY | ![]() |
0.313 | ||
ENC000913 | ![]() |
0.671 | D01XWG | ![]() |
0.299 | ||
ENC001497 | ![]() |
0.605 | D0AZ8C | ![]() |
0.290 | ||
ENC005489 | ![]() |
0.568 | D0N1FS | ![]() |
0.286 | ||
ENC000336 | ![]() |
0.551 | D06GCK | ![]() |
0.284 | ||
ENC001058 | ![]() |
0.545 | D0R3JB | ![]() |
0.277 | ||
ENC003815 | ![]() |
0.535 | D0T8EH | ![]() |
0.272 | ||
ENC005319 | ![]() |
0.532 | D0T5XN | ![]() |
0.268 |