NPs Basic Information
|
Name |
2,4-Dihydroxy-3,5,6-trimethylbenzoic acid
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| Molecular Formula | C10H12O4 | |
| IUPAC Name* |
2,4-dihydroxy-3,5,6-trimethylbenzoic acid
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|
| SMILES |
CC1=C(C(=C(C(=C1C(=O)O)O)C)O)C
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| InChI |
InChI=1S/C10H12O4/c1-4-5(2)8(11)6(3)9(12)7(4)10(13)14/h11-12H,1-3H3,(H,13,14)
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| InChIKey |
NZGSNQJCTOMELT-UHFFFAOYSA-N
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|
| Synonyms |
2,4-dihydroxy-3,5,6-trimethylbenzoic acid; 3,5-dimethylorsellinic acid; 16308-82-0; DTBA; starbld0019509; SCHEMBL274096; MEGxm0_000189; DTXSID60600969; CHEBI:132131; ZINC15117996; CCG-261986; Q27225434
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|
| CAS | 16308-82-0 | |
| PubChem CID | 19881764 | |
| ChEMBL ID | NA |
*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: | 196.2 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.644 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.224 | MDCK Permeability: | 0.00000492 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.02 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.108 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.08 | Plasma Protein Binding (PPB): | 96.07% |
| Volume Distribution (VD): | 0.336 | Fu: | 2.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.737 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.06 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.111 |
| CYP2D6-inhibitor: | 0.022 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.023 | CYP3A4-substrate: | 0.065 |
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ADMET: Excretion
| Clearance (CL): | 3.854 | Half-life (T1/2): | 0.899 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.575 |
| Drug-inuced Liver Injury (DILI): | 0.723 | AMES Toxicity: | 0.019 |
| Rat Oral Acute Toxicity: | 0.153 | Maximum Recommended Daily Dose: | 0.044 |
| Skin Sensitization: | 0.587 | Carcinogencity: | 0.176 |
| Eye Corrosion: | 0.068 | Eye Irritation: | 0.929 |
| Respiratory Toxicity: | 0.466 |
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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 | ||
| ENC004139 |  |
0.587 | D0N0ES |  |
0.236 | ||
| ENC001445 |  |
0.545 | D05FTJ |  |
0.232 | ||
| ENC000945 |  |
0.448 | D0WY9N |  |
0.230 | ||
| ENC001360 |  |
0.447 | D0L5FY |  |
0.224 | ||
| ENC001498 |  |
0.447 | D05QDC |  |
0.222 | ||
| ENC003533 |  |
0.444 | D06LHU |  |
0.219 | ||
| ENC005335 |  |
0.439 | D0Y7PG |  |
0.219 | ||
| ENC002336 |  |
0.432 | D0JO3U |  |
0.214 | ||
| ENC005230 |  |
0.432 | D0YH0N |  |
0.213 | ||
| ENC004786 |  |
0.426 | D0BA6T |  |
0.213 | ||