NPs Basic Information
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Name |
Pestalotether D
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| Molecular Formula | C18H18O8 | |
| IUPAC Name* |
methyl 2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
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|
| SMILES |
CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2O)OC)C(=O)OC)C(=O)OC)O
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| InChI |
InChI=1S/C18H18O8/c1-9-5-12(19)15(18(22)25-4)14(6-9)26-16-11(17(21)24-3)7-10(23-2)8-13(16)20/h5-8,19-20H,1-4H3
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| InChIKey |
QVUUGDKCVIHHKR-UHFFFAOYSA-N
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| Synonyms |
Pestalotether D; NCGC00381149-01!methyl 2-hydroxy-6-(2-hydroxy-4-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoate
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|
| CAS | NA | |
| PubChem CID | 44715302 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 362.3 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 112.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.777 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.912 | MDCK Permeability: | 0.00001960 |
| Pgp-inhibitor: | 0.029 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.122 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.161 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.126 | Plasma Protein Binding (PPB): | 96.89% |
| Volume Distribution (VD): | 0.529 | Fu: | 7.39% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.959 | CYP1A2-substrate: | 0.907 |
| CYP2C19-inhibitor: | 0.927 | CYP2C19-substrate: | 0.134 |
| CYP2C9-inhibitor: | 0.766 | CYP2C9-substrate: | 0.885 |
| CYP2D6-inhibitor: | 0.595 | CYP2D6-substrate: | 0.654 |
| CYP3A4-inhibitor: | 0.68 | CYP3A4-substrate: | 0.221 |
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ADMET: Excretion
| Clearance (CL): | 12.21 | Half-life (T1/2): | 0.833 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.051 |
| Drug-inuced Liver Injury (DILI): | 0.571 | AMES Toxicity: | 0.101 |
| Rat Oral Acute Toxicity: | 0.284 | Maximum Recommended Daily Dose: | 0.765 |
| Skin Sensitization: | 0.461 | Carcinogencity: | 0.016 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.368 |
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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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