NPs Basic Information
|
Name |
3-Methyltridecane
|
| Molecular Formula | C14H30 | |
| IUPAC Name* |
3-methyltridecane
|
|
| SMILES |
CCCCCCCCCCC(C)CC
|
|
| InChI |
InChI=1S/C14H30/c1-4-6-7-8-9-10-11-12-13-14(3)5-2/h14H,4-13H2,1-3H3
|
|
| InChIKey |
NLHRRMKILFRDGV-UHFFFAOYSA-N
|
|
| Synonyms |
3-Methyltridecane; 6418-41-3; Tridecane, 3-methyl-; 3-methyl-tridecane; Tridecane, 3-methyI-; DTXSID70880750; LMFA11000408; AKOS006275657; DB-054623; FT-0636145
|
|
| CAS | 6418-41-3 | |
| PubChem CID | 110848 | |
| 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: | 198.39 | ALogp: | 7.5 |
| HBD: | 0 | HBA: | 0 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 0.0 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.392 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.539 | MDCK Permeability: | 0.00000889 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.002 | 20% Bioavailability (F20%): | 0.657 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.299 | Plasma Protein Binding (PPB): | 97.80% |
| Volume Distribution (VD): | 3.276 | Fu: | 1.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.756 | CYP1A2-substrate: | 0.218 |
| CYP2C19-inhibitor: | 0.496 | CYP2C19-substrate: | 0.26 |
| CYP2C9-inhibitor: | 0.276 | CYP2C9-substrate: | 0.896 |
| CYP2D6-inhibitor: | 0.171 | CYP2D6-substrate: | 0.053 |
| CYP3A4-inhibitor: | 0.22 | CYP3A4-substrate: | 0.091 |
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ADMET: Excretion
| Clearance (CL): | 5.461 | Half-life (T1/2): | 0.093 |
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ADMET: Toxicity
| hERG Blockers: | 0.104 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.144 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.028 |
| Skin Sensitization: | 0.93 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.994 | Eye Irritation: | 0.959 |
| Respiratory Toxicity: | 0.462 |
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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 | ||
| ENC000803 |  |
0.813 | D05ATI |  |
0.458 | ||
| ENC001596 |  |
0.773 | D0Z5SM |  |
0.409 | ||
| ENC000797 |  |
0.769 | D05QNO |  |
0.403 | ||
| ENC000809 |  |
0.765 | D0Y8DP |  |
0.379 | ||
| ENC000517 |  |
0.750 | D07ILQ |  |
0.375 | ||
| ENC000490 |  |
0.744 | D0P1RL |  |
0.358 | ||
| ENC000968 |  |
0.706 | D0G2KD |  |
0.347 | ||
| ENC001237 |  |
0.705 | D0O1PH |  |
0.346 | ||
| ENC001155 |  |
0.705 | D0XN8C |  |
0.342 | ||
| ENC000554 |  |
0.692 | D00AOJ |  |
0.342 | ||