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Name |
(3S,6S)-3-Methyl-6-(2-methylpropyl)piperazine-2,5-dione
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Molecular Formula | C9H16N2O2 | |
IUPAC Name* |
(3S,6S)-3-methyl-6-(2-methylpropyl)piperazine-2,5-dione
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SMILES |
C[C@H]1C(=O)N[C@H](C(=O)N1)CC(C)C
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InChI |
InChI=1S/C9H16N2O2/c1-5(2)4-7-9(13)10-6(3)8(12)11-7/h5-7H,4H2,1-3H3,(H,10,13)(H,11,12)/t6-,7-/m0/s1
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InChIKey |
DBJPZCJQDRPOME-BQBZGAKWSA-N
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Synonyms |
24676-83-3; (3S,6S)-3-Methyl-6-(2-methylpropyl)piperazine-2,5-dione; (3S,6S)-3-isobutyl-6-methylpiperazine-2,5-dione; 2,5-Piperazinedione, 3-methyl-6-(2-methylpropyl)-, (3S,6S)-; cyclo(Ala-Leu); ImDKP; Cyclo(Leu-Ala-); cyclo(alanyl-leucyl); cyclo(L-Ala-L-Leu); cyclo(L-alanyl-L-leucyl); cyclo(L-leucyl-L-alanyl); CHEMBL1957401; DTXSID60551806; ZINC402831; AKOS006274386; EN300-1478750
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CAS | 24676-83-3 | |
PubChem CID | 13879946 | |
ChEMBL ID | CHEMBL1957401 |
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: | 184.24 | ALogp: | 0.8 |
HBD: | 2 | HBA: | 2 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 58.2 | Aromatic Rings: | 1 |
Heavy Atoms: | 13 | QED Weighted: | 0.654 |
Caco-2 Permeability: | -4.853 | MDCK Permeability: | 0.00001910 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.063 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.003 |
30% Bioavailability (F30%): | 0.002 |
Blood-Brain-Barrier Penetration (BBB): | 0.915 | Plasma Protein Binding (PPB): | 11.26% |
Volume Distribution (VD): | 0.699 | Fu: | 74.37% |
CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.096 |
CYP2C19-inhibitor: | 0.044 | CYP2C19-substrate: | 0.184 |
CYP2C9-inhibitor: | 0.03 | CYP2C9-substrate: | 0.148 |
CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.15 |
CYP3A4-inhibitor: | 0.026 | CYP3A4-substrate: | 0.177 |
Clearance (CL): | 5.39 | Half-life (T1/2): | 0.661 |
hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.241 |
Drug-inuced Liver Injury (DILI): | 0.066 | AMES Toxicity: | 0.054 |
Rat Oral Acute Toxicity: | 0.076 | Maximum Recommended Daily Dose: | 0.022 |
Skin Sensitization: | 0.088 | Carcinogencity: | 0.033 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.038 |
Respiratory Toxicity: | 0.048 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000904 | 0.625 | D0R6BR | 0.267 | ||||
ENC000990 | 0.617 | D05BQK | 0.246 | ||||
ENC002212 | 0.617 | D0A4JK | 0.237 | ||||
ENC001909 | 0.475 | D05TMQ | 0.237 | ||||
ENC001907 | 0.442 | D05OQJ | 0.236 | ||||
ENC005708 | 0.442 | D0W1QI | 0.236 | ||||
ENC005974 | 0.442 | D0F0YZ | 0.226 | ||||
ENC005848 | 0.442 | D00MYT | 0.226 | ||||
ENC000834 | 0.442 | D0R2KF | 0.214 | ||||
ENC005972 | 0.426 | D01HNL | 0.212 |