NPs Basic Information
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Name |
6,7-(2′E)dibutenyl-5,8-dihydroxy-(Z)-cyclooct-2-ene-1,4-dione
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| Molecular Formula | C17H20O7 | |
| IUPAC Name* |
[2,7-dihydroxy-3,6-dioxo-8-(2-oxopent-3-enyl)cyclooct-4-en-1-yl]but-2-enoate
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| SMILES |
CC=CC(=O)CC1C(O)C(=O)C=CC(=O)C(O)C1OC(=O)C=CC
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| InChI |
InChI=1S/C17H20O7/c1-3-5-10(18)9-11-15(22)12(19)7-8-13(20)16(23)17(11)24-14(21)6-4-2/h3-8,11,15-17,22-23H,9H2,1-2H3/b5-3+,6-4+,8-7-/t11-,15+,16+,17-/m0/s1
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| InChIKey |
SNUVXDDNDFDPHL-YEXSRLESSA-N
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| Synonyms |
NA
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| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 336.34 | ALogp: | 0.1 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 118.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.553 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.629 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.181 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.925 | 20% Bioavailability (F20%): | 0.035 |
| 30% Bioavailability (F30%): | 0.81 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.907 | Plasma Protein Binding (PPB): | 73.53% |
| Volume Distribution (VD): | 0.214 | Fu: | 29.79% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.071 |
| CYP2C19-inhibitor: | 0.071 | CYP2C19-substrate: | 0.096 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.372 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.217 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.192 |
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ADMET: Excretion
| Clearance (CL): | 6.609 | Half-life (T1/2): | 0.92 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.204 |
| Drug-inuced Liver Injury (DILI): | 0.179 | AMES Toxicity: | 0.092 |
| Rat Oral Acute Toxicity: | 0.721 | Maximum Recommended Daily Dose: | 0.894 |
| Skin Sensitization: | 0.533 | Carcinogencity: | 0.794 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.027 |
| Respiratory Toxicity: | 0.7 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
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