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Name |
Asperpanoid A
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Molecular Formula | C10H14O3 | |
IUPAC Name* |
3-(hydroxymethyl)-4-propylbenzene-1,2-diol
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SMILES |
CCCC1=C(C(=C(C=C1)O)O)CO
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|
InChI |
InChI=1S/C10H14O3/c1-2-3-7-4-5-9(12)10(13)8(7)6-11/h4-5,11-13H,2-3,6H2,1H3
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InChIKey |
RNGONXOJOKTQDT-UHFFFAOYSA-N
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|
Synonyms |
Asperpanoid A
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|
CAS | NA | |
PubChem CID | 146683035 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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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 | |
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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: | 182.22 | ALogp: | 2.2 |
HBD: | 3 | HBA: | 3 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
Heavy Atoms: | 13 | QED Weighted: | 0.627 |
Caco-2 Permeability: | -4.511 | MDCK Permeability: | 0.00001620 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.007 |
Human Intestinal Absorption (HIA): | 0.142 | 20% Bioavailability (F20%): | 0.954 |
30% Bioavailability (F30%): | 0.984 |
Blood-Brain-Barrier Penetration (BBB): | 0.044 | Plasma Protein Binding (PPB): | 57.07% |
Volume Distribution (VD): | 0.736 | Fu: | 28.22% |
CYP1A2-inhibitor: | 0.647 | CYP1A2-substrate: | 0.788 |
CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.138 |
CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.57 |
CYP2D6-inhibitor: | 0.44 | CYP2D6-substrate: | 0.746 |
CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.152 |
Clearance (CL): | 13.946 | Half-life (T1/2): | 0.954 |
hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.021 |
Drug-inuced Liver Injury (DILI): | 0.035 | AMES Toxicity: | 0.75 |
Rat Oral Acute Toxicity: | 0.336 | Maximum Recommended Daily Dose: | 0.011 |
Skin Sensitization: | 0.927 | Carcinogencity: | 0.232 |
Eye Corrosion: | 0.009 | Eye Irritation: | 0.936 |
Respiratory Toxicity: | 0.07 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003028 | 0.619 | D07MUN | 0.388 | ||||
ENC006084 | 0.424 | D0T7OW | 0.327 | ||||
ENC004302 | 0.418 | D0K5CB | 0.311 | ||||
ENC000985 | 0.409 | D02ZJI | 0.311 | ||||
ENC003326 | 0.368 | D04PHC | 0.296 | ||||
ENC003328 | 0.366 | D0YF3X | 0.295 | ||||
ENC002875 | 0.362 | D0SS4P | 0.290 | ||||
ENC004507 | 0.361 | D07MOX | 0.288 | ||||
ENC005504 | 0.357 | D0BA6T | 0.276 | ||||
ENC004381 | 0.356 | D0I8FI | 0.271 |