NPs Basic Information
|
Name |
4-sec-Butoxy-2-butanone
|
| Molecular Formula | C8H16O2 | |
| IUPAC Name* |
4-butan-2-yloxybutan-2-one
|
|
| SMILES |
CCC(C)OCCC(=O)C
|
|
| InChI |
InChI=1S/C8H16O2/c1-4-8(3)10-6-5-7(2)9/h8H,4-6H2,1-3H3
|
|
| InChIKey |
OVCAIYGWLZKIOR-UHFFFAOYSA-N
|
|
| Synonyms |
4-sec-Butoxy-2-butanone; 57545-63-8; 4-butan-2-yloxybutan-2-one; 4-sec-butoxybutan-2-one; SCHEMBL8379654; DTXSID70336989; 4-(SEC-BUTOXY)BUTAN-2-ONE; MFCD00059391; AKOS009159052; DB-072336; B0973; CS-0453755; FT-0692590; T71083
|
|
| CAS | 57545-63-8 | |
| PubChem CID | 537747 | |
| 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: | 144.21 | ALogp: | 1.1 |
| HBD: | 0 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 26.3 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.592 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.25 | MDCK Permeability: | 0.00002860 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.042 |
| 30% Bioavailability (F30%): | 0.035 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.984 | Plasma Protein Binding (PPB): | 26.22% |
| Volume Distribution (VD): | 0.952 | Fu: | 66.89% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.074 | CYP1A2-substrate: | 0.525 |
| CYP2C19-inhibitor: | 0.04 | CYP2C19-substrate: | 0.918 |
| CYP2C9-inhibitor: | 0.01 | CYP2C9-substrate: | 0.28 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.561 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.355 |
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ADMET: Excretion
| Clearance (CL): | 8.867 | Half-life (T1/2): | 0.811 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.374 |
| Drug-inuced Liver Injury (DILI): | 0.124 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.031 | Maximum Recommended Daily Dose: | 0.034 |
| Skin Sensitization: | 0.175 | Carcinogencity: | 0.082 |
| Eye Corrosion: | 0.876 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.021 |
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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 | ||
| ENC000225 |  |
0.438 | D0ZK8H |  |
0.484 | ||
| ENC000849 |  |
0.405 | D04MWJ |  |
0.293 | ||
| ENC000416 |  |
0.400 | D0Q9HF |  |
0.275 | ||
| ENC000250 |  |
0.382 | D02KBD |  |
0.264 | ||
| ENC000231 |  |
0.375 | D07ZTO |  |
0.262 | ||
| ENC000227 |  |
0.368 | D0U7BW |  |
0.244 | ||
| ENC000188 |  |
0.368 | D0Y3KG |  |
0.238 | ||
| ENC000603 |  |
0.361 | D00WUF |  |
0.227 | ||
| ENC000685 |  |
0.361 | D05PLH |  |
0.217 | ||
| ENC001138 |  |
0.361 | D0M1PQ |  |
0.209 | ||