NPs Basic Information
|
Name |
4-Methyloctane
|
| Molecular Formula | C9H20 | |
| IUPAC Name* |
4-methyloctane
|
|
| SMILES |
CCCCC(C)CCC
|
|
| InChI |
InChI=1S/C9H20/c1-4-6-8-9(3)7-5-2/h9H,4-8H2,1-3H3
|
|
| InChIKey |
DOGIHOCMZJUJNR-UHFFFAOYSA-N
|
|
| Synonyms |
4-METHYLOCTANE; 2216-34-4; Octane, 4-methyl-; 4-methyl-octane; 4-methyl octane; EINECS 218-687-2; NSC 23691; 1,3-dimethylheptane; DTXSID90862876; NSC23691; LMFA11000433; MFCD00039963; NSC-23691; DB-045823; FT-0634138; Q2816675
|
|
| CAS | 2216-34-4 | |
| PubChem CID | 16665 | |
| 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: | 128.25 | ALogp: | 4.8 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 9 | QED Weighted: | 0.517 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.241 | MDCK Permeability: | 0.00001760 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.77 |
| 30% Bioavailability (F30%): | 0.947 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.889 | Plasma Protein Binding (PPB): | 96.12% |
| Volume Distribution (VD): | 2.731 | Fu: | 3.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.953 | CYP1A2-substrate: | 0.669 |
| CYP2C19-inhibitor: | 0.498 | CYP2C19-substrate: | 0.848 |
| CYP2C9-inhibitor: | 0.476 | CYP2C9-substrate: | 0.86 |
| CYP2D6-inhibitor: | 0.061 | CYP2D6-substrate: | 0.134 |
| CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.143 |
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ADMET: Excretion
| Clearance (CL): | 7.987 | Half-life (T1/2): | 0.274 |
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ADMET: Toxicity
| hERG Blockers: | 0.039 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.08 | AMES Toxicity: | 0.005 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.022 |
| Skin Sensitization: | 0.653 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.992 | Eye Irritation: | 0.983 |
| Respiratory Toxicity: | 0.421 |
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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 | ||
| ENC000580 |  |
0.821 | D0Y3KG |  |
0.389 | ||
| ENC000519 |  |
0.742 | D03LGY |  |
0.262 | ||
| ENC001174 |  |
0.697 | D0F0YZ |  |
0.245 | ||
| ENC001128 |  |
0.686 | D00MYT |  |
0.245 | ||
| ENC001148 |  |
0.676 | D01QLH |  |
0.243 | ||
| ENC001155 |  |
0.622 | D07CNL |  |
0.231 | ||
| ENC000581 |  |
0.606 | D0X4FM |  |
0.222 | ||
| ENC000582 |  |
0.600 | D0ZI4H |  |
0.212 | ||
| ENC001129 |  |
0.600 | D0N3NO |  |
0.210 | ||
| ENC001132 |  |
0.553 | D0O3AB |  |
0.208 | ||