NPs Basic Information
|
Name |
3-Ethyl-2-methylheptane
|
| Molecular Formula | C10H22 | |
| IUPAC Name* |
3-ethyl-2-methylheptane
|
|
| SMILES |
CCCCC(CC)C(C)C
|
|
| InChI |
InChI=1S/C10H22/c1-5-7-8-10(6-2)9(3)4/h9-10H,5-8H2,1-4H3
|
|
| InChIKey |
NKMJCVVUYDKHAV-UHFFFAOYSA-N
|
|
| Synonyms |
3-Ethyl-2-methylheptane; 14676-29-0; 2-Methyl-3-ethylheptane; Heptane, 3-ethyl-2-methyl-; 2-methyl-3-ethyl-heptane; 3-ethyl-2-methyl heptane; DTXSID40871231; LMFA11000605; AKOS006271538; FT-0691771; Q5481720
|
|
| CAS | 14676-29-0 | |
| PubChem CID | 139803 | |
| 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: | 5.1 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 10 | QED Weighted: | 0.529 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.25 | MDCK Permeability: | 0.00001480 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.808 |
| 30% Bioavailability (F30%): | 0.947 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.684 | Plasma Protein Binding (PPB): | 96.42% |
| Volume Distribution (VD): | 2.528 | Fu: | 2.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.643 | CYP1A2-substrate: | 0.86 |
| CYP2C19-inhibitor: | 0.312 | CYP2C19-substrate: | 0.926 |
| CYP2C9-inhibitor: | 0.558 | CYP2C9-substrate: | 0.705 |
| CYP2D6-inhibitor: | 0.034 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.237 | CYP3A4-substrate: | 0.402 |
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ADMET: Excretion
| Clearance (CL): | 8.709 | Half-life (T1/2): | 0.212 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.016 |
| Drug-inuced Liver Injury (DILI): | 0.087 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.116 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.989 | Eye Irritation: | 0.988 |
| Respiratory Toxicity: | 0.232 |
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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 | ||
| ENC001129 |  |
0.526 | D0Y3KG |  |
0.268 | ||
| ENC000628 |  |
0.525 | D01QLH |  |
0.231 | ||
| ENC001174 |  |
0.487 | D0X4FM |  |
0.217 | ||
| ENC000581 |  |
0.486 | D05PLH |  |
0.217 | ||
| ENC000506 |  |
0.471 | D03LGY |  |
0.215 | ||
| ENC001246 |  |
0.462 | D00MYT |  |
0.214 | ||
| ENC001132 |  |
0.452 | D0F0YZ |  |
0.214 | ||
| ENC001248 |  |
0.452 | D0Y7LD |  |
0.211 | ||
| ENC001128 |  |
0.452 | D0ZK8H |  |
0.211 | ||
| ENC001131 |  |
0.452 | D0M1PQ |  |
0.209 | ||