NPs Basic Information
|
Name |
5-(Hydroxymethyl)furan-3-carboxylic acid
|
| Molecular Formula | C6H6O4 | |
| IUPAC Name* |
5-(hydroxymethyl)furan-3-carboxylic acid
|
|
| SMILES |
C1=C(OC=C1C(=O)O)CO
|
|
| InChI |
InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)
|
|
| InChIKey |
ZEACFIAQNKKVPN-UHFFFAOYSA-N
|
|
| 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
|
|
| CAS | 246178-75-6 | |
| PubChem CID | 15422126 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
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 |
——————————————————————————————————————————
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 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.315 | Plasma Protein Binding (PPB): | 49.70% |
| Volume Distribution (VD): | 0.261 | Fu: | 69.13% |
——————————————————————————————————————————
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 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 5.175 | Half-life (T1/2): | 0.953 |
——————————————————————————————————————————
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 |
——————————————————————————————————————————
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC003614 |  |
0.550 | D0C4YC |  |
0.273 | ||
| ENC002433 |  |
0.514 | D01WJL |  |
0.273 | ||
| ENC000101 |  |
0.500 | D06NVJ |  |
0.268 | ||
| ENC000748 |  |
0.459 | D07HBX |  |
0.256 | ||
| ENC006095 |  |
0.425 | D08HVR |  |
0.231 | ||
| ENC005612 |  |
0.396 | D02UDJ |  |
0.222 | ||
| ENC002506 |  |
0.350 | D0BA6T |  |
0.222 | ||
| ENC000002 |  |
0.333 | D0S1NZ |  |
0.217 | ||
| ENC003873 |  |
0.319 | D0PQ3G |  |
0.217 | ||
| ENC000029 |  |
0.318 | D0EP8X |  |
0.216 | ||