NPs Basic Information
|
Name |
kheiric acid
|
| Molecular Formula | C14H22O | |
| IUPAC Name* |
2,4-ditert-butylphenol
|
|
| SMILES |
CC(C)(C)c1ccc(O)c(C(C)(C)C)c1
|
|
| InChI |
InChI=1S/C14H22O/c1-13(2,3)10-7-8-12(15)11(9-10)14(4,5)6/h7-9,15H,1-6H3
|
|
| InChIKey |
ICKWICRCANNIBI-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 206.33 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 1 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 20.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.656 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.048 | MDCK Permeability: | 0.00001070 |
| Pgp-inhibitor: | 0.585 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.727 | 20% Bioavailability (F20%): | 0.989 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.294 | Plasma Protein Binding (PPB): | 98.43% |
| Volume Distribution (VD): | 4.896 | Fu: | 4.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.907 | CYP1A2-substrate: | 0.935 |
| CYP2C19-inhibitor: | 0.77 | CYP2C19-substrate: | 0.779 |
| CYP2C9-inhibitor: | 0.633 | CYP2C9-substrate: | 0.872 |
| CYP2D6-inhibitor: | 0.885 | CYP2D6-substrate: | 0.864 |
| CYP3A4-inhibitor: | 0.429 | CYP3A4-substrate: | 0.669 |
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ADMET: Excretion
| Clearance (CL): | 6.3 | Half-life (T1/2): | 0.324 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.041 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.146 | Maximum Recommended Daily Dose: | 0.744 |
| Skin Sensitization: | 0.739 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.983 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.699 |
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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 | ||
| ENC000185 |  |
1.000 | D0W7WC |  |
0.365 | ||
| ENC000744 |  |
0.810 | D00NJL |  |
0.360 | ||
| ENC000611 |  |
0.583 | D06YPU |  |
0.351 | ||
| ENC000898 |  |
0.574 | D02ZJI |  |
0.317 | ||
| ENC000500 |  |
0.568 | D0K5CB |  |
0.317 | ||
| ENC000079 |  |
0.560 | D01JFT |  |
0.304 | ||
| ENC000346 |  |
0.560 | D06GIP |  |
0.288 | ||
| ENC000695 |  |
0.551 | D0SS4P |  |
0.277 | ||
| ENC001398 |  |
0.537 | D02LTL |  |
0.273 | ||
| ENC000725 |  |
0.500 | D09EBS |  |
0.271 | ||