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Name |
Nigrosporaamides B
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Molecular Formula | C13H20N2O4 | |
IUPAC Name* |
[3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]acetate
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SMILES |
CC(=O)OC1CC2C(=O)NC(CC(C)C)C(=O)N2C1
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InChI |
InChI=1S/C13H20N2O4/c1-7(2)4-10-13(18)15-6-9(19-8(3)16)5-11(15)12(17)14-10/h7,9-11H,4-6H2,1-3H3,(H,14,17)/t9-,10+,11+/m1/s1
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InChIKey |
WLYUQZZITXMTRS-VWYCJHECSA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
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: | 268.31 | ALogp: | 0.1 |
HBD: | 1 | HBA: | 4 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 75.7 | Aromatic Rings: | 2 |
Heavy Atoms: | 19 | QED Weighted: | 0.755 |
Caco-2 Permeability: | -4.828 | MDCK Permeability: | 0.00015131 |
Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.012 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.006 |
30% Bioavailability (F30%): | 0.29 |
Blood-Brain-Barrier Penetration (BBB): | 0.5 | Plasma Protein Binding (PPB): | 7.51% |
Volume Distribution (VD): | 0.627 | Fu: | 80.70% |
CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.062 |
CYP2C19-inhibitor: | 0.035 | CYP2C19-substrate: | 0.274 |
CYP2C9-inhibitor: | 0.018 | CYP2C9-substrate: | 0.802 |
CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.228 |
CYP3A4-inhibitor: | 0.1 | CYP3A4-substrate: | 0.245 |
Clearance (CL): | 4.045 | Half-life (T1/2): | 0.779 |
hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.903 |
Drug-inuced Liver Injury (DILI): | 0.732 | AMES Toxicity: | 0.013 |
Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.288 |
Skin Sensitization: | 0.185 | Carcinogencity: | 0.148 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
Respiratory Toxicity: | 0.028 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005972 | 0.649 | D09PJX | 0.237 | ||||
ENC005846 | 0.649 | D09SIK | 0.235 | ||||
ENC005969 | 0.569 | D0OL7F | 0.235 | ||||
ENC000834 | 0.533 | D0R2KF | 0.229 | ||||
ENC005848 | 0.533 | D0O5FY | 0.224 | ||||
ENC001907 | 0.533 | D02DKD | 0.224 | ||||
ENC005708 | 0.533 | D03QWT | 0.218 | ||||
ENC005974 | 0.533 | D0S8LV | 0.215 | ||||
ENC005482 | 0.516 | D0B9EJ | 0.214 | ||||
ENC005976 | 0.439 | D06YFA | 0.214 |