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Name |
(-)-acrozine B
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Molecular Formula | C16H19N3O4S | |
IUPAC Name* |
(3R,6R)-6-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-1-methoxy-3-methylsulfanylpiperazine-2,5-dione
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SMILES |
CON1[C@@H](C(=O)N[C@](C1=O)(CC2=CNC3=CC=CC=C32)SC)CO
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InChI |
InChI=1S/C16H19N3O4S/c1-23-19-13(9-20)14(21)18-16(24-2,15(19)22)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8,13,17,20H,7,9H2,1-2H3,(H,18,21)/t13-,16-/m1/s1
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InChIKey |
URSNEXGMZBGKLE-CZUORRHYSA-N
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Synonyms |
(-)-acrozine B
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CAS | NA | |
PubChem CID | 156582031 | |
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: | 349.4 | ALogp: | 1.5 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 120.0 | Aromatic Rings: | 3 |
Heavy Atoms: | 24 | QED Weighted: | 0.75 |
Caco-2 Permeability: | -4.58 | MDCK Permeability: | 0.00000484 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.296 |
Human Intestinal Absorption (HIA): | 0.021 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.047 |
Blood-Brain-Barrier Penetration (BBB): | 0.786 | Plasma Protein Binding (PPB): | 77.23% |
Volume Distribution (VD): | 0.602 | Fu: | 48.22% |
CYP1A2-inhibitor: | 0.041 | CYP1A2-substrate: | 0.819 |
CYP2C19-inhibitor: | 0.588 | CYP2C19-substrate: | 0.672 |
CYP2C9-inhibitor: | 0.399 | CYP2C9-substrate: | 0.82 |
CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.111 |
CYP3A4-inhibitor: | 0.182 | CYP3A4-substrate: | 0.92 |
Clearance (CL): | 5.881 | Half-life (T1/2): | 0.845 |
hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.341 |
Drug-inuced Liver Injury (DILI): | 0.947 | AMES Toxicity: | 0.04 |
Rat Oral Acute Toxicity: | 0.36 | Maximum Recommended Daily Dose: | 0.039 |
Skin Sensitization: | 0.118 | Carcinogencity: | 0.061 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
Respiratory Toxicity: | 0.007 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004344 | 1.000 | D05EJG | 0.363 | ||||
ENC004343 | 1.000 | D07RGW | 0.306 | ||||
ENC004342 | 1.000 | D0AN7B | 0.292 | ||||
ENC005916 | 1.000 | D08UMH | 0.289 | ||||
ENC005917 | 1.000 | D02DMQ | 0.283 | ||||
ENC003991 | 0.617 | D0NG7O | 0.283 | ||||
ENC004347 | 0.598 | D00YLW | 0.280 | ||||
ENC004346 | 0.598 | D0K0KH | 0.280 | ||||
ENC005918 | 0.598 | D0E3WQ | 0.275 | ||||
ENC004870 | 0.576 | D0W7WC | 0.272 |