NPs Basic Information
|
Name |
3-Methyl-tetradecanedioic acid
|
| Molecular Formula | C15H28O4 | |
| IUPAC Name* |
3-methyltetradecanedioic acid
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|
| SMILES |
CC(CCCCCCCCCCC(=O)O)CC(=O)O
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|
| InChI |
InChI=1S/C15H28O4/c1-13(12-15(18)19)10-8-6-4-2-3-5-7-9-11-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)
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|
| InChIKey |
HTLFNPZXCRJHSI-UHFFFAOYSA-N
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|
| Synonyms |
3-methyl-tetradecanedioic acid; LMFA01170019; 3-methyltetradecanedioic acid; SCHEMBL494465; CHEBI:165381
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|
| CAS | NA | |
| PubChem CID | 9543661 | |
| 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: | 272.38 | ALogp: | 4.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 74.6 | Aromatic Rings: | 0 |
| Heavy Atoms: | 19 | QED Weighted: | 0.477 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.534 | MDCK Permeability: | 0.00004220 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.816 |
| 30% Bioavailability (F30%): | 0.949 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.01 | Plasma Protein Binding (PPB): | 96.85% |
| Volume Distribution (VD): | 0.306 | Fu: | 1.33% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.037 | CYP1A2-substrate: | 0.157 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.137 |
| CYP2C9-inhibitor: | 0.059 | CYP2C9-substrate: | 0.991 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.067 |
| CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.009 |
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ADMET: Excretion
| Clearance (CL): | 1.788 | Half-life (T1/2): | 0.824 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.106 |
| Drug-inuced Liver Injury (DILI): | 0.063 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.025 |
| Skin Sensitization: | 0.535 | Carcinogencity: | 0.183 |
| Eye Corrosion: | 0.988 | Eye Irritation: | 0.98 |
| Respiratory Toxicity: | 0.212 |
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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 | ||
| ENC000551 |  |
0.737 | D0E4WR |  |
0.554 | ||
| ENC000916 |  |
0.678 | D0P1RL |  |
0.519 | ||
| ENC000102 |  |
0.625 | D0Z5BC |  |
0.467 | ||
| ENC003362 |  |
0.600 | D0O1PH |  |
0.457 | ||
| ENC001228 |  |
0.596 | D0XN8C |  |
0.423 | ||
| ENC000378 |  |
0.590 | D07ILQ |  |
0.400 | ||
| ENC001612 |  |
0.574 | D05ATI |  |
0.394 | ||
| ENC002101 |  |
0.574 | D0I4DQ |  |
0.391 | ||
| ENC000270 |  |
0.571 | D0D9NY |  |
0.386 | ||
| ENC000549 |  |
0.569 | D0Z5SM |  |
0.359 | ||