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Name |
2-Heptyl-3-hydroxy-4-quinolone
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Molecular Formula | C16H21NO2 | |
IUPAC Name* |
2-heptyl-3-hydroxy-1H-quinolin-4-one
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SMILES |
CCCCCCCC1=C(C(=O)C2=CC=CC=C2N1)O
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InChI |
InChI=1S/C16H21NO2/c1-2-3-4-5-6-11-14-16(19)15(18)12-9-7-8-10-13(12)17-14/h7-10,19H,2-6,11H2,1H3,(H,17,18)
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InChIKey |
CEIUIHOQDSVZJQ-UHFFFAOYSA-N
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Synonyms |
2-HEPTYL-3-HYDROXY-4-QUINOLONE; 2-heptyl-3-hydroxy-4(1H)-quinolone; 2-heptyl-3-hydroxy-1H-quinolin-4-one; 521313-35-9; 2-Heptyl-3-hydroxy-quinolone; Pseudomonas quinolone signal; 2-Heptyl-3-hydroxyl-4-quinolone; 2-HEPTYLQUINOLINE-3,4-DIOL; PQS; CHEMBL2426244; CHEBI:29472; 4(1H)-Quinolinone, 2-heptyl-3-hydroxy-; SCHEMBL130919; 3,4-dihydroxy-2-heptylquinoline; DTXSID00376772; ZINC8436860; BDBM50440134; AKOS015897030; SB71720; DA-26186; FT-0647383; FT-0761545; 2-nonylquinoline-3,4-diol:Series 3 HAQ C9; F16823; 985H279; J-002218; Q27110090; 2-Heptyl-3-hydroxy-4(1H)-quinolone, >=96.0% (HPLC); JWW
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CAS | 521313-35-9 | |
PubChem CID | 2763159 | |
ChEMBL ID | CHEMBL2426244 |
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: | 259.34 | ALogp: | 4.7 |
HBD: | 2 | HBA: | 3 |
Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 49.3 | Aromatic Rings: | 2 |
Heavy Atoms: | 19 | QED Weighted: | 0.754 |
Caco-2 Permeability: | -4.87 | MDCK Permeability: | 0.00001900 |
Pgp-inhibitor: | 0.461 | Pgp-substrate: | 0.003 |
Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.331 |
30% Bioavailability (F30%): | 0.208 |
Blood-Brain-Barrier Penetration (BBB): | 0.16 | Plasma Protein Binding (PPB): | 97.39% |
Volume Distribution (VD): | 0.594 | Fu: | 1.88% |
CYP1A2-inhibitor: | 0.951 | CYP1A2-substrate: | 0.718 |
CYP2C19-inhibitor: | 0.802 | CYP2C19-substrate: | 0.183 |
CYP2C9-inhibitor: | 0.633 | CYP2C9-substrate: | 0.911 |
CYP2D6-inhibitor: | 0.766 | CYP2D6-substrate: | 0.417 |
CYP3A4-inhibitor: | 0.26 | CYP3A4-substrate: | 0.177 |
Clearance (CL): | 2.339 | Half-life (T1/2): | 0.59 |
hERG Blockers: | 0.056 | Human Hepatotoxicity (H-HT): | 0.105 |
Drug-inuced Liver Injury (DILI): | 0.147 | AMES Toxicity: | 0.348 |
Rat Oral Acute Toxicity: | 0.173 | Maximum Recommended Daily Dose: | 0.062 |
Skin Sensitization: | 0.928 | Carcinogencity: | 0.138 |
Eye Corrosion: | 0.041 | Eye Irritation: | 0.943 |
Respiratory Toxicity: | 0.956 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004685 | 0.441 | D04VKS | 0.343 | ||||
ENC004179 | 0.392 | D07UHS | 0.318 | ||||
ENC000534 | 0.391 | D0E7PQ | 0.301 | ||||
ENC000617 | 0.354 | D0E3SH | 0.290 | ||||
ENC002006 | 0.346 | D0P5GE | 0.289 | ||||
ENC002935 | 0.346 | D0V7XF | 0.287 | ||||
ENC002793 | 0.343 | D06CVT | 0.286 | ||||
ENC002062 | 0.341 | D0O2YE | 0.286 | ||||
ENC000863 | 0.341 | D06ZPS | 0.284 | ||||
ENC004665 | 0.337 | D0QV5T | 0.281 |