NPs Basic Information
|
Name |
(R)-2-hydroxy-13-methyltetradecanoic acid
|
| Molecular Formula | C15H30O3 | |
| IUPAC Name* |
2-hydroxy-13-methyltetradecanoicacid
|
|
| SMILES |
CC(C)CCCCCCCCCCC(O)C(=O)O
|
|
| InChI |
InChI=1S/C15H30O3/c1-13(2)11-9-7-5-3-4-6-8-10-12-14(16)15(17)18/h13-14,16H,3-12H2,1-2H3,(H,17,18)/t14-/m1/s1
|
|
| InChIKey |
VORFIVRUGMJWAE-CQSZACIVSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 258.4 | ALogp: | 4.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.502 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.519 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.124 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.965 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.976 | Plasma Protein Binding (PPB): | 96.70% |
| Volume Distribution (VD): | 0.909 | Fu: | 2.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.089 | CYP1A2-substrate: | 0.263 |
| CYP2C19-inhibitor: | 0.13 | CYP2C19-substrate: | 0.125 |
| CYP2C9-inhibitor: | 0.434 | CYP2C9-substrate: | 0.967 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.072 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.054 |
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ADMET: Excretion
| Clearance (CL): | 6.437 | Half-life (T1/2): | 0.858 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.066 |
| Drug-inuced Liver Injury (DILI): | 0.13 | AMES Toxicity: | 0.045 |
| Rat Oral Acute Toxicity: | 0.047 | Maximum Recommended Daily Dose: | 0.306 |
| Skin Sensitization: | 0.83 | Carcinogencity: | 0.349 |
| Eye Corrosion: | 0.138 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.768 |
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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 | ||
| ENC003362 |  |
0.772 | D0D9NY |  |
0.400 | ||
| ENC002101 |  |
0.733 | D0P1RL |  |
0.395 | ||
| ENC000916 |  |
0.684 | D05ATI |  |
0.371 | ||
| ENC001519 |  |
0.597 | D0Z5BC |  |
0.371 | ||
| ENC000490 |  |
0.574 | D0O1PH |  |
0.369 | ||
| ENC000551 |  |
0.574 | D05QNO |  |
0.366 | ||
| ENC000548 |  |
0.569 | D07ILQ |  |
0.363 | ||
| ENC000630 |  |
0.569 | D0Y8DP |  |
0.343 | ||
| ENC001612 |  |
0.550 | D0Z5SM |  |
0.338 | ||
| ENC001160 |  |
0.544 | D0G2KD |  |
0.337 | ||