NPs Basic Information
|
Name |
2,4,5-Trimethylbenzene-1,3-diol
|
| Molecular Formula | C9H12O2 | |
| IUPAC Name* |
2,4,5-trimethylbenzene-1,3-diol
|
|
| SMILES |
CC1=CC(=C(C(=C1C)O)C)O
|
|
| InChI |
InChI=1S/C9H12O2/c1-5-4-8(10)7(3)9(11)6(5)2/h4,10-11H,1-3H3
|
|
| InChIKey |
KRIDOPOPBBSDNT-UHFFFAOYSA-N
|
|
| Synonyms |
2,4,5-trimethylbenzene-1,3-diol; 20427-81-0; Dimethylorcin; SCHEMBL68397; CHEMBL448432; USF-406A; DTXSID80574072; 2,4,5-trimethyl-1,3-benzenediol; ZINC14822229; AKOS021983889; BS-1573; Resorcinol; KS-506p; USF-406 A
|
|
| CAS | 20427-81-0 | |
| PubChem CID | 15556234 | |
| ChEMBL ID | CHEMBL448432 |
*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: | 152.19 | ALogp: | 2.3 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.6 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.6 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.113 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.967 |
| 30% Bioavailability (F30%): | 0.967 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.467 | Plasma Protein Binding (PPB): | 93.28% |
| Volume Distribution (VD): | 0.504 | Fu: | 5.10% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.859 | CYP1A2-substrate: | 0.951 |
| CYP2C19-inhibitor: | 0.159 | CYP2C19-substrate: | 0.573 |
| CYP2C9-inhibitor: | 0.092 | CYP2C9-substrate: | 0.719 |
| CYP2D6-inhibitor: | 0.281 | CYP2D6-substrate: | 0.775 |
| CYP3A4-inhibitor: | 0.055 | CYP3A4-substrate: | 0.281 |
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ADMET: Excretion
| Clearance (CL): | 16.081 | Half-life (T1/2): | 0.868 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.078 |
| Drug-inuced Liver Injury (DILI): | 0.056 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.446 | Maximum Recommended Daily Dose: | 0.81 |
| Skin Sensitization: | 0.923 | Carcinogencity: | 0.266 |
| Eye Corrosion: | 0.936 | Eye Irritation: | 0.973 |
| Respiratory Toxicity: | 0.52 |
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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 | ||
| ENC005230 |  |
1.000 | D09EBS |  |
0.274 | ||
| ENC001359 |  |
0.595 | D06GIP |  |
0.267 | ||
| ENC001445 |  |
0.564 | D0FA2O |  |
0.250 | ||
| ENC004240 |  |
0.511 | D0L5FY |  |
0.246 | ||
| ENC003370 |  |
0.489 | D0N0OU |  |
0.227 | ||
| ENC001360 |  |
0.488 | D05QDC |  |
0.227 | ||
| ENC001498 |  |
0.452 | D0Y7PG |  |
0.224 | ||
| ENC002391 |  |
0.432 | D07MUN |  |
0.220 | ||
| ENC004786 |  |
0.429 | D08HUC |  |
0.217 | ||
| ENC005051 |  |
0.418 | D0I8FI |  |
0.214 | ||