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Name |
Akodionine
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Molecular Formula | C10H16N2O2 | |
IUPAC Name* |
(1S,8aR)-1-propan-2-yl-1,2,6,7,8,8a-hexahydroimidazo[1,5-a]pyridine-3,5-dione
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|
SMILES |
CC(C)[C@H]1[C@H]2CCCC(=O)N2C(=O)N1
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|
InChI |
InChI=1S/C10H16N2O2/c1-6(2)9-7-4-3-5-8(13)12(7)10(14)11-9/h6-7,9H,3-5H2,1-2H3,(H,11,14)/t7-,9+/m1/s1
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|
InChIKey |
LGBLJRRKJGMNEN-APPZFPTMSA-N
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|
Synonyms |
Akodionine
|
|
CAS | NA | |
PubChem CID | 139583390 | |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 196.25 | ALogp: | 1.0 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 49.4 | Aromatic Rings: | 2 |
Heavy Atoms: | 14 | QED Weighted: | 0.692 |
Caco-2 Permeability: | -4.625 | MDCK Permeability: | 0.00001860 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.59 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.195 |
30% Bioavailability (F30%): | 0.586 |
Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 41.38% |
Volume Distribution (VD): | 0.845 | Fu: | 60.13% |
CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.473 |
CYP2C19-inhibitor: | 0.088 | CYP2C19-substrate: | 0.84 |
CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.494 |
CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.237 |
CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.628 |
Clearance (CL): | 6.58 | Half-life (T1/2): | 0.732 |
hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.496 |
Drug-inuced Liver Injury (DILI): | 0.617 | AMES Toxicity: | 0.04 |
Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.026 |
Skin Sensitization: | 0.446 | Carcinogencity: | 0.047 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.095 |
Respiratory Toxicity: | 0.032 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005409 | 0.407 | D0E1XL | 0.250 | ||||
ENC001901 | 0.407 | D0P7VJ | 0.236 | ||||
ENC000820 | 0.407 | D00ETS | 0.235 | ||||
ENC005207 | 0.407 | D02IIW | 0.233 | ||||
ENC005973 | 0.407 | D0Q4YK | 0.226 | ||||
ENC005708 | 0.362 | D0S8LV | 0.220 | ||||
ENC005848 | 0.362 | D0R2KF | 0.219 | ||||
ENC000834 | 0.362 | D04CSZ | 0.218 | ||||
ENC005974 | 0.362 | D0N4EC | 0.204 | ||||
ENC001907 | 0.362 | D02DPU | 0.203 |