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Name |
cyclo-(Leu-4-OH-Pro)
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Molecular Formula | C12H20N2O3 | |
IUPAC Name* |
7-hydroxy-3-(3-methylbutyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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SMILES |
CC(C)CCC1NC(=O)C2CC(O)CN2C1=O
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InChI |
InChI=1S/C12H20N2O3/c1-7(2)3-4-9-12(17)14-6-8(15)5-10(14)11(16)13-9/h7-10,15H,3-6H2,1-2H3,(H,13,16)/t8?,9-,10-/m0/s1
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InChIKey |
FAELWZPGEWIWGM-AGROOBSYSA-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: | 240.3 | ALogp: | -0.1 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 69.6 | Aromatic Rings: | 2 |
Heavy Atoms: | 17 | QED Weighted: | 0.745 |
Caco-2 Permeability: | -4.782 | MDCK Permeability: | 0.00015663 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.113 |
Human Intestinal Absorption (HIA): | 0.085 | 20% Bioavailability (F20%): | 0.003 |
30% Bioavailability (F30%): | 0.004 |
Blood-Brain-Barrier Penetration (BBB): | 0.281 | Plasma Protein Binding (PPB): | 11.31% |
Volume Distribution (VD): | 0.712 | Fu: | 72.92% |
CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.089 |
CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.772 |
CYP2C9-inhibitor: | 0.024 | CYP2C9-substrate: | 0.797 |
CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.183 |
CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.211 |
Clearance (CL): | 6.09 | Half-life (T1/2): | 0.612 |
hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.858 |
Drug-inuced Liver Injury (DILI): | 0.259 | AMES Toxicity: | 0.011 |
Rat Oral Acute Toxicity: | 0.291 | Maximum Recommended Daily Dose: | 0.383 |
Skin Sensitization: | 0.132 | Carcinogencity: | 0.047 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
Respiratory Toxicity: | 0.066 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005972 | 0.780 | D0R2KF | 0.276 | ||||
ENC005846 | 0.780 | D0R6BR | 0.239 | ||||
ENC005481 | 0.706 | D0CL9S | 0.227 | ||||
ENC005483 | 0.588 | D0CT4D | 0.211 | ||||
ENC005976 | 0.552 | D0TS1Z | 0.211 | ||||
ENC005970 | 0.516 | D09PZO | 0.211 | ||||
ENC005847 | 0.493 | D04CSZ | 0.210 | ||||
ENC002030 | 0.493 | D0Z4BV | 0.210 | ||||
ENC000834 | 0.475 | D05BQK | 0.205 | ||||
ENC001907 | 0.475 | D03QWT | 0.204 |