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Name |
(11S, 14R) - 3-(1H-indol-3ylmethyl) 6-isopropyl-2, 5-piperazinedione
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Molecular Formula | C16H19N3O2 | |
IUPAC Name* |
3-(1H-indol-3-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
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SMILES |
CC(C)C1NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O
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InChI |
InChI=1S/C16H19N3O2/c1-9(2)14-16(21)18-13(15(20)19-14)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,17H,7H2,1-2H3,(H,18,21)(H,19,20)/t13-,14+/m0/s1
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InChIKey |
WNWCQIPRIITCPM-UONOGXRCSA-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: | 285.35 | ALogp: | 1.3 |
HBD: | 3 | HBA: | 2 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 74.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 21 | QED Weighted: | 0.805 |
Caco-2 Permeability: | -4.773 | MDCK Permeability: | 0.00000563 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.04 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.496 |
Blood-Brain-Barrier Penetration (BBB): | 0.805 | Plasma Protein Binding (PPB): | 68.71% |
Volume Distribution (VD): | 0.772 | Fu: | 22.72% |
CYP1A2-inhibitor: | 0.105 | CYP1A2-substrate: | 0.151 |
CYP2C19-inhibitor: | 0.339 | CYP2C19-substrate: | 0.184 |
CYP2C9-inhibitor: | 0.194 | CYP2C9-substrate: | 0.821 |
CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.452 |
CYP3A4-inhibitor: | 0.601 | CYP3A4-substrate: | 0.235 |
Clearance (CL): | 4.404 | Half-life (T1/2): | 0.787 |
hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.399 |
Drug-inuced Liver Injury (DILI): | 0.398 | AMES Toxicity: | 0.149 |
Rat Oral Acute Toxicity: | 0.838 | Maximum Recommended Daily Dose: | 0.549 |
Skin Sensitization: | 0.058 | Carcinogencity: | 0.1 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
Respiratory Toxicity: | 0.25 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002255 | 0.652 | D05EJG | 0.403 | ||||
ENC001905 | 0.632 | D0NG7O | 0.322 | ||||
ENC005470 | 0.618 | D02DMQ | 0.305 | ||||
ENC004934 | 0.571 | D05EPM | 0.295 | ||||
ENC001912 | 0.571 | D0K0KH | 0.290 | ||||
ENC004531 | 0.571 | D00YLW | 0.290 | ||||
ENC000975 | 0.558 | D0BV3J | 0.285 | ||||
ENC004610 | 0.558 | D03GET | 0.284 | ||||
ENC001911 | 0.558 | D0W7WC | 0.280 | ||||
ENC002604 | 0.542 | D06CTE | 0.279 |