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Name |
(3S,10R,13R)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione
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Molecular Formula | C27H43NO5 | |
IUPAC Name* |
(3S,10R,13R)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione
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SMILES |
CCCCC[C@@H]1CC[C@@H](CCCCC(=O)N([C@H](C(=O)O1)CC2=CC=C(C=C2)OCCO)C)C
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InChI |
InChI=1S/C27H43NO5/c1-4-5-6-10-24-15-12-21(2)9-7-8-11-26(30)28(3)25(27(31)33-24)20-22-13-16-23(17-14-22)32-19-18-29/h13-14,16-17,21,24-25,29H,4-12,15,18-20H2,1-3H3/t21-,24-,25+/m1/s1
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InChIKey |
PCRJJAXIHTZHNU-SDUSCBPUSA-N
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Synonyms |
Pf 1163b; PF-1163B; 258871-60-2; (3S,10R,13R)-3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione; PF1163B; (-)-PF 1163B; (3S,10R,13R)-3-[4-(2-hydroxyethoxy)benzyl]-4,10-dimethyl-13-pentyl-1-oxa-4-azacyclotridecane-2,5-dione; 3S-[[4-(2-hydroxyethoxy)phenyl]methyl]-4,10R-dimethyl-13R-pentyl-1-oxa-4-azacyclotridecane-2,5-dione; CHEMBL4513381; CHEBI:66741; Q27135364; (3S,9R)-2-Aza-3-{[4-(2-hydroxyethoxy)phenyl]methyl}-2,9-dimethyl-5-oxa-6-pentylcyclotridecane-1,4-dione
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CAS | NA | |
PubChem CID | 489140 | |
ChEMBL ID | CHEMBL4513381 |
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: | 461.6 | ALogp: | 6.0 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 9 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 76.1 | Aromatic Rings: | 2 |
Heavy Atoms: | 33 | QED Weighted: | 0.4 |
Caco-2 Permeability: | -4.658 | MDCK Permeability: | 0.00004050 |
Pgp-inhibitor: | 0.978 | Pgp-substrate: | 0.004 |
Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.982 |
30% Bioavailability (F30%): | 0.985 |
Blood-Brain-Barrier Penetration (BBB): | 0.117 | Plasma Protein Binding (PPB): | 96.11% |
Volume Distribution (VD): | 0.601 | Fu: | 2.16% |
CYP1A2-inhibitor: | 0.109 | CYP1A2-substrate: | 0.625 |
CYP2C19-inhibitor: | 0.714 | CYP2C19-substrate: | 0.53 |
CYP2C9-inhibitor: | 0.781 | CYP2C9-substrate: | 0.936 |
CYP2D6-inhibitor: | 0.177 | CYP2D6-substrate: | 0.298 |
CYP3A4-inhibitor: | 0.873 | CYP3A4-substrate: | 0.406 |
Clearance (CL): | 8.829 | Half-life (T1/2): | 0.194 |
hERG Blockers: | 0.375 | Human Hepatotoxicity (H-HT): | 0.917 |
Drug-inuced Liver Injury (DILI): | 0.858 | AMES Toxicity: | 0.005 |
Rat Oral Acute Toxicity: | 0.106 | Maximum Recommended Daily Dose: | 0.892 |
Skin Sensitization: | 0.948 | Carcinogencity: | 0.168 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
Respiratory Toxicity: | 0.039 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001113 | 0.808 | D0BN9X | 0.348 | ||||
ENC005268 | 0.643 | D04QLR | 0.316 | ||||
ENC005888 | 0.328 | D0V4UF | 0.303 | ||||
ENC003186 | 0.319 | D02HXS | 0.302 | ||||
ENC006036 | 0.319 | D03OFF | 0.279 | ||||
ENC001970 | 0.283 | D0B2GI | 0.272 | ||||
ENC004822 | 0.283 | D03VPC | 0.272 | ||||
ENC004816 | 0.282 | D0A6CQ | 0.270 | ||||
ENC003692 | 0.277 | D03ROX | 0.270 | ||||
ENC005257 | 0.277 | D06XZW | 0.270 |