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Name |
Cyclo-Ala-Pro-diketopiperazine
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Molecular Formula | C8H12N2O2 | |
IUPAC Name* |
3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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SMILES |
CC1C(=O)N2CCCC2C(=O)N1
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InChI |
InChI=1S/C8H12N2O2/c1-5-8(12)10-4-2-3-6(10)7(11)9-5/h5-6H,2-4H2,1H3,(H,9,11)
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InChIKey |
WSLYCILIEOFQPK-UHFFFAOYSA-N
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Synonyms |
65556-33-4; Cyclo-Ala-Pro-diketopiperazine; Cyclo(Pro-Ala); Cyclo(Val-Hpro); 3-Methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione; 3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione; 3-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione; PYRROLO[1,2-A]PYRAZINE-1,4-DIONE, HEXAHYDRO-3-METHYL- (9CI); L,L-Cyclo(prolylalanyl); SCHEMBL14952817; DTXSID90423885; AKOS015936159; FT-0777788; EN300-76315; 3-Methyloctahydropyrrolo[1,2-a]pyrazine-1,4-dione; 3-Methyl-hexahydro-pyrrolo[1,2-a]pyrazine-1,4-dione; Z1187847304
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CAS | 65556-33-4 | |
PubChem CID | 6428987 | |
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: | 168.19 | ALogp: | -0.2 |
HBD: | 1 | HBA: | 2 |
Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 49.4 | Aromatic Rings: | 2 |
Heavy Atoms: | 12 | QED Weighted: | 0.551 |
Caco-2 Permeability: | -4.969 | MDCK Permeability: | 0.00002490 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.018 |
Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.01 |
30% Bioavailability (F30%): | 0.021 |
Blood-Brain-Barrier Penetration (BBB): | 0.902 | Plasma Protein Binding (PPB): | 9.53% |
Volume Distribution (VD): | 0.714 | Fu: | 81.74% |
CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.122 |
CYP2C19-inhibitor: | 0.032 | CYP2C19-substrate: | 0.308 |
CYP2C9-inhibitor: | 0.014 | CYP2C9-substrate: | 0.339 |
CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.23 |
CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.117 |
Clearance (CL): | 5.214 | Half-life (T1/2): | 0.733 |
hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.678 |
Drug-inuced Liver Injury (DILI): | 0.114 | AMES Toxicity: | 0.01 |
Rat Oral Acute Toxicity: | 0.054 | Maximum Recommended Daily Dose: | 0.061 |
Skin Sensitization: | 0.181 | Carcinogencity: | 0.014 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.041 |
Respiratory Toxicity: | 0.053 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004743 | 1.000 | D0Q5NX | 0.246 | ||||
ENC002258 | 1.000 | D05QIM | 0.236 | ||||
ENC005973 | 0.651 | D02IIW | 0.214 | ||||
ENC005207 | 0.651 | D0I0EG | 0.207 | ||||
ENC005409 | 0.651 | D0E1XL | 0.204 | ||||
ENC004972 | 0.609 | D0G6AB | 0.203 | ||||
ENC001907 | 0.609 | D0N4EC | 0.202 | ||||
ENC005708 | 0.609 | D0Q4YK | 0.200 | ||||
ENC005974 | 0.609 | D00ETS | 0.197 | ||||
ENC005483 | 0.545 | D05OQJ | 0.196 |