NPs Basic Information
|
Name |
4,6-Dimethyl-4-octene-3-one
|
| Molecular Formula | C10H18O | |
| IUPAC Name* |
(E)-4,6-dimethyloct-4-en-3-one
|
|
| SMILES |
CCC(C)/C=C(\C)/C(=O)CC
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|
| InChI |
InChI=1S/C10H18O/c1-5-8(3)7-9(4)10(11)6-2/h7-8H,5-6H2,1-4H3/b9-7+
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|
| InChIKey |
MPPFPNPXTYYJBQ-VQHVLOKHSA-N
|
|
| Synonyms |
Manicone; SCHEMBL811456; SCHEMBL811457; 4,6-Dimethyl-4-octene-3-one; 4,6-dimethyl-e-4-octen-3-one; 60132-36-7; (4E)-4,6-dimethyl-4-octen-3-one; (E)-4,6-dimethyl-oct-4-en-3-one
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|
| CAS | NA | |
| PubChem CID | 13244555 | |
| 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: | 154.25 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 1 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 17.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 11 | QED Weighted: | 0.563 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.392 | MDCK Permeability: | 0.00001710 |
| Pgp-inhibitor: | 0.042 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.135 |
| 30% Bioavailability (F30%): | 0.072 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.957 | Plasma Protein Binding (PPB): | 87.62% |
| Volume Distribution (VD): | 0.681 | Fu: | 15.90% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.593 | CYP1A2-substrate: | 0.863 |
| CYP2C19-inhibitor: | 0.32 | CYP2C19-substrate: | 0.891 |
| CYP2C9-inhibitor: | 0.259 | CYP2C9-substrate: | 0.237 |
| CYP2D6-inhibitor: | 0.18 | CYP2D6-substrate: | 0.231 |
| CYP3A4-inhibitor: | 0.137 | CYP3A4-substrate: | 0.361 |
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ADMET: Excretion
| Clearance (CL): | 11.481 | Half-life (T1/2): | 0.658 |
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ADMET: Toxicity
| hERG Blockers: | 0.019 | Human Hepatotoxicity (H-HT): | 0.667 |
| Drug-inuced Liver Injury (DILI): | 0.041 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.095 | Maximum Recommended Daily Dose: | 0.135 |
| Skin Sensitization: | 0.928 | Carcinogencity: | 0.444 |
| Eye Corrosion: | 0.858 | Eye Irritation: | 0.984 |
| Respiratory Toxicity: | 0.499 |
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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 | ||
| ENC003005 |  |
0.383 | D0ZK8H |  |
0.333 | ||
| ENC001701 |  |
0.378 | D0M1PQ |  |
0.256 | ||
| ENC000225 |  |
0.371 | D04MWJ |  |
0.250 | ||
| ENC001232 |  |
0.366 | D0Q9HF |  |
0.233 | ||
| ENC000780 |  |
0.359 | D02KBD |  |
0.232 | ||
| ENC001203 |  |
0.351 | D0Y3KG |  |
0.227 | ||
| ENC000416 |  |
0.342 | D07ZTO |  |
0.222 | ||
| ENC001212 |  |
0.317 | D0B7OD |  |
0.211 | ||
| ENC000771 |  |
0.316 | D05PLH |  |
0.210 | ||
| ENC001585 |  |
0.308 | D0O5NK |  |
0.208 | ||