NPs Basic Information
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Name |
5-(Hydroxymethyl)furan-3-carboxylic acid
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| Molecular Formula | C6H6O4 | |
| IUPAC Name* |
5-(hydroxymethyl)furan-3-carboxylic acid
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|
| SMILES |
C1=C(OC=C1C(=O)O)CO
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| InChI |
InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)
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| InChIKey |
ZEACFIAQNKKVPN-UHFFFAOYSA-N
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| Synonyms |
5-(Hydroxymethyl)furan-3-carboxylic acid; 246178-75-6; 5-hydroxymethylfuran-3-carboxylic acid; SCHEMBL3124525; DTXSID80572634; ZINC14490206; AKOS011551079; AT17501; 5-(Hydroxymethyl)furan-3-carboxylicacid; 2-(Hydroxymethyl)furan-4-carboxylic acid; CS-0309020; EN300-152046; Z970074936
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| CAS | 246178-75-6 | |
| PubChem CID | 15422126 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Physi-Chem Properties
| Molecular Weight: | 142.11 | ALogp: | -0.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 70.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.642 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.324 | MDCK Permeability: | 0.00021550 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.072 |
| Human Intestinal Absorption (HIA): | 0.039 | 20% Bioavailability (F20%): | 0.019 |
| 30% Bioavailability (F30%): | 0.873 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.315 | Plasma Protein Binding (PPB): | 49.70% |
| Volume Distribution (VD): | 0.261 | Fu: | 69.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.025 | CYP1A2-substrate: | 0.074 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.044 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.07 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.131 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.052 |
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ADMET: Excretion
| Clearance (CL): | 5.175 | Half-life (T1/2): | 0.953 |
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ADMET: Toxicity
| hERG Blockers: | 0.027 | Human Hepatotoxicity (H-HT): | 0.45 |
| Drug-inuced Liver Injury (DILI): | 0.764 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.217 | Maximum Recommended Daily Dose: | 0.008 |
| Skin Sensitization: | 0.133 | Carcinogencity: | 0.11 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.969 |
| Respiratory Toxicity: | 0.065 |
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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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