NPs Basic Information
|
Name |
(S)-phenopyrrozin
|
| Molecular Formula | C11H18O4 | |
| IUPAC Name* |
2-hexylidene-3-methylbutanedioicacid
|
|
| SMILES |
CCCCCC=C(C(=O)O)C(C)C(=O)O
|
|
| InChI |
InChI=1S/C11H18O4/c1-3-4-5-6-7-9(11(14)15)8(2)10(12)13/h7-8H,3-6H2,1-2H3,(H,12,13)(H,14,15)/b9-7+/t8-/m1/s1
|
|
| InChIKey |
YTUQECDNJQCQAE-KGOFQHAKSA-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: | 214.26 | ALogp: | 2.3 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 15 | QED Weighted: | 0.504 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.634 | MDCK Permeability: | 0.00307406 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.031 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.649 | Plasma Protein Binding (PPB): | 88.07% |
| Volume Distribution (VD): | 0.295 | Fu: | 8.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.012 | CYP1A2-substrate: | 0.094 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.906 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.093 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.006 |
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ADMET: Excretion
| Clearance (CL): | 3.364 | Half-life (T1/2): | 0.858 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.156 |
| Drug-inuced Liver Injury (DILI): | 0.063 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.266 | Maximum Recommended Daily Dose: | 0.004 |
| Skin Sensitization: | 0.334 | Carcinogencity: | 0.02 |
| Eye Corrosion: | 0.98 | Eye Irritation: | 0.989 |
| Respiratory Toxicity: | 0.107 |
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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 | ||
 |
D02GIU |  |
0.360 | ||||
|
D0Y3KG |  |
0.300 | ||||
|
D00ENY |  |
0.280 | ||||
|
D0E4WR |  |
0.276 | ||||
|
D0AY9Q |  |
0.266 | ||||
|
D0X5SI |  |
0.264 | ||||
|
D0Z0MG |  |
0.263 | ||||
|
D0N3NO |  |
0.256 | ||||
|
D06VNK |  |
0.255 | ||||
|
D0UE9X |  |
0.247 | ||||