NPs Basic Information
|
Name |
(S)-2-hydroxy-2-{4-[(3-methyl-2-butenyl)oxy]phenyl}
|
| Molecular Formula | C13H16O4 | |
| IUPAC Name* |
2-hydroxy-2-[4-(3-methylbut-2-enoxy)phenyl]aceticacid
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|
| SMILES |
CC(C)=CCOc1ccc(C(O)C(=O)O)cc1
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|
| InChI |
InChI=1S/C13H16O4/c1-9(2)7-8-17-11-5-3-10(4-6-11)12(14)13(15)16/h3-7,12,14H,8H2,1-2H3,(H,15,16)/t12-/m0/s1
|
|
| InChIKey |
CNUXMJNGNBVSIC-LBPRGKRZSA-N
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|
| Synonyms |
NA
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|
| 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: | 236.27 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.771 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.57 | MDCK Permeability: | 0.00005560 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.048 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.659 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.804 | Plasma Protein Binding (PPB): | 88.80% |
| Volume Distribution (VD): | 1.794 | Fu: | 11.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.152 | CYP1A2-substrate: | 0.09 |
| CYP2C19-inhibitor: | 0.155 | CYP2C19-substrate: | 0.477 |
| CYP2C9-inhibitor: | 0.055 | CYP2C9-substrate: | 0.487 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.376 |
| CYP3A4-inhibitor: | 0.022 | CYP3A4-substrate: | 0.222 |
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ADMET: Excretion
| Clearance (CL): | 2.659 | Half-life (T1/2): | 0.711 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.875 |
| Drug-inuced Liver Injury (DILI): | 0.616 | AMES Toxicity: | 0.23 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.457 | Carcinogencity: | 0.267 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.722 |
| Respiratory Toxicity: | 0.436 |
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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 | ||
| ENC005220 |  |
0.561 | D0R1QE |  |
0.365 | ||
| ENC005266 |  |
0.525 | D0KD1U |  |
0.361 | ||
| ENC005265 |  |
0.525 | D06YPU |  |
0.349 | ||
| ENC005264 |  |
0.508 | D0DJ1B |  |
0.348 | ||
| ENC005828 |  |
0.500 | D0VB0U |  |
0.343 | ||
| ENC005827 |  |
0.500 | D01UXC |  |
0.342 | ||
| ENC004768 |  |
0.500 | D06BLQ |  |
0.340 | ||
| ENC005261 |  |
0.464 | D02HXS |  |
0.319 | ||
| ENC005257 |  |
0.419 | D03XTC |  |
0.316 | ||
| ENC005826 |  |
0.403 | D01AJY |  |
0.313 | ||