NPs Basic Information
|
Name |
3-Hydroxytridecanoic acid
|
| Molecular Formula | C13H26O3 | |
| IUPAC Name* |
3-hydroxytridecanoic acid
|
|
| SMILES |
CCCCCCCCCCC(CC(=O)O)O
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|
| InChI |
InChI=1S/C13H26O3/c1-2-3-4-5-6-7-8-9-10-12(14)11-13(15)16/h12,14H,2-11H2,1H3,(H,15,16)
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|
| InChIKey |
CWSNHZHHWHLJIM-UHFFFAOYSA-N
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|
| Synonyms |
3-hydroxytridecanoic acid; 32602-69-0; 3-hydroxy-tridecanoic acid; 3-HYDROXYTRIDECANOICACID; Tridecanoic acid, 3-hydroxy-; SCHEMBL310749; DTXSID10954328; CHEBI:177435; 3-OH-i-13:0; LMFA01050172; MFCD00210305; AKOS027380550; 13:0(3-OH)
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|
| CAS | 32602-69-0 | |
| PubChem CID | 5312749 | |
| 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: | 230.34 | ALogp: | 4.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 16 | QED Weighted: | 0.525 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.978 | MDCK Permeability: | 0.00003590 |
| Pgp-inhibitor: | 0.01 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.928 |
| 30% Bioavailability (F30%): | 0.959 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.801 | Plasma Protein Binding (PPB): | 93.56% |
| Volume Distribution (VD): | 0.287 | Fu: | 4.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.044 | CYP1A2-substrate: | 0.407 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.65 |
| CYP2C9-inhibitor: | 0.128 | CYP2C9-substrate: | 0.978 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.08 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.039 |
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ADMET: Excretion
| Clearance (CL): | 7.874 | Half-life (T1/2): | 0.786 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.015 | Maximum Recommended Daily Dose: | 0.096 |
| Skin Sensitization: | 0.555 | Carcinogencity: | 0.1 |
| Eye Corrosion: | 0.965 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.296 |
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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 | ||
| ENC002092 |  |
0.830 | D0XN8C |  |
0.451 | ||
| ENC003362 |  |
0.714 | D0O1PH |  |
0.447 | ||
| ENC000972 |  |
0.709 | D05ATI |  |
0.444 | ||
| ENC001313 |  |
0.709 | D0I4DQ |  |
0.430 | ||
| ENC002101 |  |
0.678 | D0Z5BC |  |
0.429 | ||
| ENC000270 |  |
0.667 | D07ILQ |  |
0.425 | ||
| ENC000102 |  |
0.660 | D0P1RL |  |
0.420 | ||
| ENC000088 |  |
0.604 | D0D9NY |  |
0.408 | ||
| ENC000378 |  |
0.589 | D0Z5SM |  |
0.400 | ||
| ENC001377 |  |
0.587 | D0E4WR |  |
0.386 | ||