NPs Basic Information
|
Name |
4-O-α-D-ribofuranose-3-hydroxymethyl-2-pentylphenol
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| Molecular Formula | C17H26O7 | |
| IUPAC Name* |
2-[4-hydroxy-2-(hydroxymethyl)-3-pentylphenoxy]-5-(hydroxymethyl)oxolane-3,4-diol
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|
| SMILES |
CCCCCc1c(O)ccc(OC2OC(CO)C(O)C2O)c1CO
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|
| InChI |
InChI=1S/C17H26O7/c1-2-3-4-5-10-11(8-18)13(7-6-12(10)20)23-17-16(22)15(21)14(9-19)24-17/h6-7,14-22H,2-5,8-9H2,1H3/t14-,15-,16-,17+/m1/s1
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|
| InChIKey |
TZXGSVBWQVSZOZ-VQHPVUNQSA-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: | 342.39 | ALogp: | 0.4 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 119.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.444 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.437 | MDCK Permeability: | 0.00007510 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.078 |
| Human Intestinal Absorption (HIA): | 0.844 | 20% Bioavailability (F20%): | 0.094 |
| 30% Bioavailability (F30%): | 0.966 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.411 | Plasma Protein Binding (PPB): | 60.10% |
| Volume Distribution (VD): | 0.769 | Fu: | 37.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.046 | CYP1A2-substrate: | 0.081 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.169 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.44 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.37 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.055 |
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ADMET: Excretion
| Clearance (CL): | 4.374 | Half-life (T1/2): | 0.88 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.022 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.601 |
| Rat Oral Acute Toxicity: | 0.274 | Maximum Recommended Daily Dose: | 0.003 |
| Skin Sensitization: | 0.135 | Carcinogencity: | 0.184 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.041 |
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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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