NPs Basic Information
|
Name |
2,5-Dihydroxybenzaldehyde
|
| Molecular Formula | C7H6O3 | |
| IUPAC Name* |
2,5-dihydroxybenzaldehyde
|
|
| SMILES |
C1=CC(=C(C=C1O)C=O)O
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|
| InChI |
InChI=1S/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
|
|
| InChIKey |
CLFRCXCBWIQVRN-UHFFFAOYSA-N
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|
| Synonyms |
2,5-Dihydroxybenzaldehyde; 1194-98-5; Gentisaldehyde; Benzaldehyde, 2,5-dihydroxy-; Gentisate aldehyde; MFCD00003333; CHEBI:28508; 2,5-dihydroxy-benzaldehyde; 0Q83HDS90W; CHEMBL243186; NSC-72387; UNII-0Q83HDS90W; Gentisinaldehyde; EINECS 214-789-6; NSC 72387; 5-hydroxysalicylaldehyde; FORMYLHYDROQUINONE; 2,5 dihydroxybenzaldehyde; Benzaldehyde,5-dihydroxy-; bmse000962; 2,5-dihydroxy benzaldehyde; 2,5-DHBAOP; NCIOpen2_000629; SCHEMBL36835; AMY432; DTXSID1061601; 2,5-Dihydroxybenzaldehyde, 98%; ZINC895809; BCP26028; HY-N1673; NSC72387; DIHYDROXYBENZALDEHYDE, 2,5-; BDBM50478478; AKOS000112412; PS-4073; AC-12258; SY011437; DB-020084; CS-0017335; D0565; FT-0610381; EN300-49273; C05585; H11349; 194D985; A892551; J-200040; Q27103744; Z586251264; 2,5-Dihydroxybenzaldehyde, Vetec(TM) reagent grade, 98%; Benzaldehyde, 2,5-dihydroxy-;Gentisaldehyde;Gentisate aldehyde; 4991335E-F710-4A4F-927E-62D82076133E
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|
| CAS | 1194-98-5 | |
| PubChem CID | 70949 | |
| ChEMBL ID | CHEMBL243186 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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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: | 138.12 | ALogp: | 1.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 10 | QED Weighted: | 0.454 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.599 | MDCK Permeability: | 0.00000854 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.944 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.087 | Plasma Protein Binding (PPB): | 65.18% |
| Volume Distribution (VD): | 0.84 | Fu: | 35.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.515 | CYP1A2-substrate: | 0.115 |
| CYP2C19-inhibitor: | 0.068 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.051 | CYP2C9-substrate: | 0.891 |
| CYP2D6-inhibitor: | 0.055 | CYP2D6-substrate: | 0.608 |
| CYP3A4-inhibitor: | 0.153 | CYP3A4-substrate: | 0.15 |
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ADMET: Excretion
| Clearance (CL): | 13.148 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.034 | AMES Toxicity: | 0.261 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.276 |
| Skin Sensitization: | 0.81 | Carcinogencity: | 0.249 |
| Eye Corrosion: | 0.976 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.95 |
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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:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC000097 |  |
0.514 | D0E9CD |  |
0.390 | ||
| ENC000344 |  |
0.514 | D0V9EN |  |
0.378 | ||
| ENC000985 |  |
0.500 | D0C4YC |  |
0.366 | ||
| ENC000166 |  |
0.486 | D0YF3X |  |
0.365 | ||
| ENC002913 |  |
0.476 | D03UOT |  |
0.361 | ||
| ENC000069 |  |
0.474 | D0T7OW |  |
0.357 | ||
| ENC000500 |  |
0.450 | D07MOX |  |
0.341 | ||
| ENC003688 |  |
0.429 | D08HVR |  |
0.333 | ||
| ENC000068 |  |
0.425 | D01WJL |  |
0.333 | ||
| ENC002464 |  |
0.422 | D0BA6T |  |
0.320 | ||