NPs Basic Information
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Name |
(7S,10S)-7,10-epoxysydonic acid
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| Molecular Formula | C15H20O4 | |
| IUPAC Name* |
3-hydroxy-4-[(2S,5S)-2-methyl-5-propan-2-yloxolan-2-yl]benzoic acid
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| SMILES |
CC(C)[C@@H]1CC[C@@](O1)(C)C2=C(C=C(C=C2)C(=O)O)O
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| InChI |
InChI=1S/C15H20O4/c1-9(2)13-6-7-15(3,19-13)11-5-4-10(14(17)18)8-12(11)16/h4-5,8-9,13,16H,6-7H2,1-3H3,(H,17,18)/t13-,15-/m0/s1
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| InChIKey |
NRHOCPZCIVKZEG-ZFWWWQNUSA-N
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| Synonyms |
(7S,10S)-7,10-epoxysydonic acid
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|
| CAS | NA | |
| PubChem CID | 146684344 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 264.32 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.868 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.767 | MDCK Permeability: | 0.00001680 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.198 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.103 | Plasma Protein Binding (PPB): | 75.22% |
| Volume Distribution (VD): | 0.286 | Fu: | 22.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.827 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.091 |
| CYP2C9-inhibitor: | 0.125 | CYP2C9-substrate: | 0.185 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.115 |
| CYP3A4-inhibitor: | 0.073 | CYP3A4-substrate: | 0.259 |
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ADMET: Excretion
| Clearance (CL): | 10.974 | Half-life (T1/2): | 0.813 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.515 |
| Drug-inuced Liver Injury (DILI): | 0.915 | AMES Toxicity: | 0.157 |
| Rat Oral Acute Toxicity: | 0.314 | Maximum Recommended Daily Dose: | 0.059 |
| Skin Sensitization: | 0.295 | Carcinogencity: | 0.117 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.48 |
| Respiratory Toxicity: | 0.729 |
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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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