NPs Basic Information
|
Name |
5-Methyl-5-propylnonane
|
| Molecular Formula | C13H28 | |
| IUPAC Name* |
5-methyl-5-propylnonane
|
|
| SMILES |
CCCCC(C)(CCC)CCCC
|
|
| InChI |
InChI=1S/C13H28/c1-5-8-11-13(4,10-7-3)12-9-6-2/h5-12H2,1-4H3
|
|
| InChIKey |
MIDLKLFOPVFCQK-UHFFFAOYSA-N
|
|
| Synonyms |
5-Methyl-5-propylnonane; 17312-75-3; Nonane, 5-methyl-5-propyl-; 5-Methyl-5-propylnonane #
|
|
| CAS | NA | |
| PubChem CID | 551397 | |
| 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: | 184.36 | ALogp: | 6.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 13 | QED Weighted: | 0.469 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.429 | MDCK Permeability: | 0.00000993 |
| Pgp-inhibitor: | 0.034 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.923 |
| 30% Bioavailability (F30%): | 0.968 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.331 | Plasma Protein Binding (PPB): | 97.59% |
| Volume Distribution (VD): | 2.436 | Fu: | 2.82% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.371 | CYP1A2-substrate: | 0.85 |
| CYP2C19-inhibitor: | 0.499 | CYP2C19-substrate: | 0.938 |
| CYP2C9-inhibitor: | 0.231 | CYP2C9-substrate: | 0.941 |
| CYP2D6-inhibitor: | 0.245 | CYP2D6-substrate: | 0.392 |
| CYP3A4-inhibitor: | 0.28 | CYP3A4-substrate: | 0.122 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.414 | Half-life (T1/2): | 0.125 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.101 | Human Hepatotoxicity (H-HT): | 0.017 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.055 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.42 | Carcinogencity: | 0.049 |
| Eye Corrosion: | 0.989 | Eye Irritation: | 0.923 |
| Respiratory Toxicity: | 0.371 |
——————————————————————————————————————————
*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 | ||
| ENC000905 |  |
0.525 | D03LGY |  |
0.257 | ||
| ENC001242 |  |
0.522 | D05PLH |  |
0.242 | ||
| ENC003026 |  |
0.439 | D0X4FM |  |
0.236 | ||
| ENC000594 |  |
0.420 | D0Y4AW |  |
0.233 | ||
| ENC001041 |  |
0.420 | D06ORU |  |
0.228 | ||
| ENC000900 |  |
0.419 | D0D9NY |  |
0.225 | ||
| ENC001239 |  |
0.408 | D09ANG |  |
0.225 | ||
| ENC000628 |  |
0.400 | D0AY9Q |  |
0.222 | ||
| ENC000493 |  |
0.400 | D08SJZ |  |
0.221 | ||
| ENC005691 |  |
0.397 | D00MLW |  |
0.214 | ||