NPs Basic Information
|
Name |
1-Methylpentyl acetate
|
| Molecular Formula | C8H16O2 | |
| IUPAC Name* |
hexan-2-yl acetate
|
|
| SMILES |
CCCCC(C)OC(=O)C
|
|
| InChI |
InChI=1S/C8H16O2/c1-4-5-6-7(2)10-8(3)9/h7H,4-6H2,1-3H3
|
|
| InChIKey |
RXTNIJMLAQNTEG-UHFFFAOYSA-N
|
|
| Synonyms |
1-Methylpentyl acetate; hexan-2-yl acetate; 2-Hexanol, acetate; 5953-49-1; 2-Hexyl acetate; 2-Hexanol acetate; EINECS 227-716-8; SCHEMBL181003; DTXSID10863663
|
|
| CAS | 5953-49-1 | |
| PubChem CID | 110740 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 2.3 |
| 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: | 0.567 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.298 | MDCK Permeability: | 0.00003550 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.046 |
| 30% Bioavailability (F30%): | 0.917 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.994 | Plasma Protein Binding (PPB): | 71.87% |
| Volume Distribution (VD): | 1.026 | Fu: | 35.13% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.681 | CYP1A2-substrate: | 0.212 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.773 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.465 |
| CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.159 |
| CYP3A4-inhibitor: | 0.046 | CYP3A4-substrate: | 0.254 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 6.288 | Half-life (T1/2): | 0.709 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.107 |
| Drug-inuced Liver Injury (DILI): | 0.663 | AMES Toxicity: | 0.011 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.027 |
| Skin Sensitization: | 0.793 | Carcinogencity: | 0.44 |
| Eye Corrosion: | 0.98 | Eye Irritation: | 0.987 |
| Respiratory Toxicity: | 0.025 |
——————————————————————————————————————————
*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 | ||
| ENC000512 |  |
0.487 | D0ZK8H |  |
0.586 | ||
| ENC000211 |  |
0.487 | D04MWJ |  |
0.432 | ||
| ENC000602 |  |
0.469 | D0Y3KG |  |
0.300 | ||
| ENC000833 |  |
0.447 | D07ZTO |  |
0.293 | ||
| ENC000188 |  |
0.444 | D0Q9HF |  |
0.275 | ||
| ENC000718 |  |
0.415 | D0Q6DX |  |
0.275 | ||
| ENC000726 |  |
0.410 | D01QLH |  |
0.263 | ||
| ENC001212 |  |
0.405 | D02KBD |  |
0.241 | ||
| ENC000306 |  |
0.405 | D0M1PQ |  |
0.238 | ||
| ENC000416 |  |
0.400 | D05PLH |  |
0.237 | ||