NPs Basic Information
|
Name |
4-Methylnonane
|
| Molecular Formula | C10H22 | |
| IUPAC Name* |
4-methylnonane
|
|
| SMILES |
CCCCCC(C)CCC
|
|
| InChI |
InChI=1S/C10H22/c1-4-6-7-9-10(3)8-5-2/h10H,4-9H2,1-3H3
|
|
| InChIKey |
IALRSQMWHFKJJA-UHFFFAOYSA-N
|
|
| Synonyms |
4-METHYLNONANE; 17301-94-9; Nonane, 4-methyl-; 4-n-Methylnonane; EINECS 241-329-1; 4-Methylnonane,99%; 4-Methylnonane, (DL)-; Fmoc-2-Aminoisobutyricacid; 4-Methylnonane, >=98.0%; DTXSID60864766; LMFA11000618; MFCD00027289; n-C3H7CH(CH3)(CH2)4CH3; AKOS024319141; LS-13905; DB-043919; CS-0196860; FT-0637525; M0283; T71919; J-010868; Q2816676
|
|
| CAS | 17301-94-9 | |
| PubChem CID | 28455 | |
| 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: | 142.28 | ALogp: | 5.3 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.474 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.28 | MDCK Permeability: | 0.00001470 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.809 |
| 30% Bioavailability (F30%): | 0.966 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.776 | Plasma Protein Binding (PPB): | 96.97% |
| Volume Distribution (VD): | 2.9 | Fu: | 2.97% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.948 | CYP1A2-substrate: | 0.543 |
| CYP2C19-inhibitor: | 0.541 | CYP2C19-substrate: | 0.792 |
| CYP2C9-inhibitor: | 0.489 | CYP2C9-substrate: | 0.872 |
| CYP2D6-inhibitor: | 0.079 | CYP2D6-substrate: | 0.108 |
| CYP3A4-inhibitor: | 0.067 | CYP3A4-substrate: | 0.131 |
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ADMET: Excretion
| Clearance (CL): | 7.299 | Half-life (T1/2): | 0.214 |
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ADMET: Toxicity
| hERG Blockers: | 0.048 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.091 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.777 | Carcinogencity: | 0.057 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.979 |
| Respiratory Toxicity: | 0.446 |
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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 | ||
| ENC000519 |  |
0.900 | D0Y3KG |  |
0.359 | ||
| ENC000506 |  |
0.821 | D01QLH |  |
0.289 | ||
| ENC001148 |  |
0.818 | D03LGY |  |
0.270 | ||
| ENC001155 |  |
0.750 | D00MYT |  |
0.232 | ||
| ENC000554 |  |
0.688 | D0F0YZ |  |
0.232 | ||
| ENC001241 |  |
0.667 | D0AY9Q |  |
0.232 | ||
| ENC001174 |  |
0.639 | D08SJZ |  |
0.230 | ||
| ENC000769 |  |
0.632 | D0X4FM |  |
0.229 | ||
| ENC001128 |  |
0.632 | D02MLW |  |
0.222 | ||
| ENC000797 |  |
0.629 | D07CNL |  |
0.221 | ||